4-formamidobenzene-1-sulfonyl chloride

• ChemBase ID: 262987
• Molecular Formular: C7H6ClNO3S
• Molecular Mass: 219.64544
• Monoisotopic Mass: 218.97569174
• SMILES: S(=O)(=O)(c1ccc(NC=O)cc1)Cl
• Canonical SMILES: O=CNc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C7H6ClNO3S/c8-13(11,12)7-3-1-6(2-4-7)9-5-10/h1-5H,(H,9,10)
• InChIKey: XLVLOSDNUCWQEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formamidobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-formamidobenzenesulfonyl chloride
• Synonyms: 4-formamidobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD11139145
• PubChem SID: 164318897
• PubChem CID: 13725504

CALCULATED PROPERTIES

• Acid pKa: 14.100907
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1085606
• LogD (pH = 7.4): 1.1085604
• Log P: 1.1085606
• Molar Refractivity: 50.6247 cm^3
• Polarizability: 19.526714 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.807

Product Information

• Purity: 95%