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Molecule
Flucloxacillin Sodium
CAS: 1847-24-1 · C19H17ClFN3NaO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1847-24-1
- Molecular Formula
- C19H17ClFN3NaO5S
- Molecular Mass
- 476.87 g/mol
Identifiers
CAS Registry Number
1847-24-1
SMILES
Cc1onc(-c2c(F)cccc2Cl)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.[Na]
InChI Key
PWDULVAXRLDWLM-SLINCCQESA-N
InChI
InChI=1S/C19H17ClFN3O5S.Na/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);/t13-,14+,17-;/m1./s1
Names and Synonyms
- Flucloxacillin Sodium Common Name
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[[3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-, sodium salt (1:1), (2S,5R,6R)- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[[3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-, monosodium salt, [2S-(2α,5α,6β)]- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarboxamido]-3,3-dimethyl-7-oxo-, sodium salt Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[[3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-, monosodium salt, (2S,5R,6R)- Synonym
- Flucloxacillin sodium Synonym
- Sodium flucloxacillin Synonym
- Sodium [3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl]penicillin Synonym
- Floxapen sodium Synonym
- Flucloxacillin sodium salt Synonym
- Floxacillin sodium Synonym
- Monosodium flucloxacillin Synonym
- Floxapen Synonym
- NSC 277175 Synonym
- Staphylex Synonym
- Fluclox Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 476.87 g/mol | CAS Common Chemistry |
| 476.8690000000002 g/mol | RDKit | |
| 476.869 g/mol | RDKit | |
| 478.875 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C1N2C(=O)C(NC(=O)C=3C(=NOC3C)C=4C(F)=CC=CC4Cl)C2SC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H17ClFN3O5S.Na/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);/t13-,14+,17-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PWDULVAXRLDWLM-SLINCCQESA-N | CAS Common Chemistry |
| Name | Flucloxacillin sodium | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 116.23 Ų | RDKit |
| LogP | 2.8818200000000003 | RDKit |
| 2.8818 | RDKit | |
| Molar Refractivity | 114.07960000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| Exact Mass | 476.04591682399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 476.87 g/mol. Edit any field — others recompute live.
