3-aminobenzene-1-sulfonyl fluoride hydrochloride

• ChemBase ID: 94426
• Molecular Formular: C6H7ClFNO2S
• Molecular Mass: 211.6416832
• Monoisotopic Mass: 210.98700537
• SMILES: Nc1cc(ccc1)S(=O)(=O)F.Cl
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)F.Cl
• InChI: InChI=1S/C6H6FNO2S.ClH/c7-11(9,10)6-3-1-2-5(8)4-6;/h1-4H,8H2;1H
• InChIKey: KTADZFWRDLKHKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminobenzene-1-sulfonyl fluoride hydrochloride
• IUPAC Traditional name: 3-aminobenzenesulfonyl fluoride hydrochloride
• Synonyms: 3-Aminobenzenesulphonyl fluoride, hydrochloride 98%

Database IDs

• CAS Number: 3887-48-7
• MDL Number: MFCD00012972
• PubChem SID: 162081080
• PubChem CID: 77496

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8029765
• LogD (pH = 7.4): 0.80303293
• Log P: 0.80303365
• Molar Refractivity: 40.3176 cm^3
• Polarizability: 15.439943 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200(dec.)°C

Safety Information

• Storage Warning: Keep Cold