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Molecule
4-Nitrophenyl 2-[(2-Furanylmethyl)Sulfinyl]Acetate
CAS: 123855-55-0 · C13H11NO6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 123855-55-0
- Molecular Formula
- C13H11NO6S
- Molecular Mass
- 309.30 g/mol
Identifiers
CAS Registry Number
123855-55-0
SMILES
O=C(CS(=O)Cc1ccco1)Oc1ccc([N+](=O)[O-])cc1
InChI Key
AIVSDRDWRLUYDF-UHFFFAOYSA-N
InChI
InChI=1S/C13H11NO6S/c15-13(9-21(18)8-12-2-1-7-19-12)20-11-5-3-10(4-6-11)14(16)17/h1-7H,8-9H2
Names and Synonyms
- 4-Nitrophenyl 2-[(2-Furanylmethyl)Sulfinyl]Acetate Systematic Name
- Acetic acid, 2-[(2-furanylmethyl)sulfinyl]-, 4-nitrophenyl ester Synonym
- Acetic acid, [(2-furanylmethyl)sulfinyl]-, 4-nitrophenyl ester Synonym
- 4-Nitrophenyl 2-[(2-furanylmethyl)sulfinyl]acetate Synonym
- p-Nitrophenyl 2-(furfurylsulfinyl)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 309.30 g/mol | CAS Common Chemistry |
| 309.29900000000004 g/mol | RDKit | |
| 309.299 g/mol | RDKit | |
| 340.215 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC1=CC=C(C=C1)N(=O)=O)CS(=O)CC=2OC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H11NO6S/c15-13(9-21(18)8-12-2-1-7-19-12)20-11-5-3-10(4-6-11)14(16)17/h1-7H,8-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AIVSDRDWRLUYDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Nitrophenyl 2-[(2-furanylmethyl)sulfinyl]acetate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 99.65 Ų | RDKit |
| LogP | 2.0421 | RDKit |
| Molar Refractivity | 74.15280000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| Exact Mass | 309.030708072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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.
External Resources
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MW = 309.30 g/mol. Edit any field — others recompute live.
