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Molecule
Benzenemethanesulfonyl Fluoride, 4-(Aminoiminomethyl)-, Hydrochloride (1:1)
CAS: 74938-88-8 · C8H10ClFN2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74938-88-8
- Molecular Formula
- C8H10ClFN2O2S
- Molecular Mass
- 252.70 g/mol
Identifiers
CAS Registry Number
74938-88-8
SMILES
Cl.N=C(N)c1ccc(CS(=O)(=O)F)cc1
InChI Key
KHLLRHIUKOJXLL-UHFFFAOYSA-N
InChI
InChI=1S/C8H9FN2O2S.ClH/c9-14(12,13)5-6-1-3-7(4-2-6)8(10)11;/h1-4H,5H2,(H3,10,11);1H
Names and Synonyms
- Benzenemethanesulfonyl Fluoride, 4-(Aminoiminomethyl)-, Hydrochloride (1:1) Systematic Name
- Benzenemethanesulfonyl fluoride, 4-(aminoiminomethyl)-, hydrochloride (1:1) Synonym
- Benzenemethanesulfonyl fluoride, 4-(aminoiminomethyl)-, monohydrochloride Synonym
- p-Amidinophenylmethanesulfonyl fluoride hydrochloride Synonym
- APMSF Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.70 g/mol | CAS Common Chemistry |
| 252.69799999999998 g/mol | RDKit | |
| 252.698 g/mol | RDKit | |
| 252.688 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=S(=O)(F)CC1=CC=C(C=C1)C(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H9FN2O2S.ClH/c9-14(12,13)5-6-1-3-7(4-2-6)8(10)11;/h1-4H,5H2,(H3,10,11);1H | CAS Common Chemistry |
| InChI Key | InChIKey=KHLLRHIUKOJXLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenemethanesulfonyl fluoride, 4-(aminoiminomethyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 84.00999999999999 Ų | RDKit |
| 84.01 Ų | RDKit | |
| LogP | 1.1917700000000002 | RDKit |
| 1.1918 | RDKit | |
| Molar Refractivity | 58.43790000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 252.01355446 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 252.70 g/mol. Edit any field — others recompute live.
