4-carbamoylbenzene-1-sulfonyl chloride

• ChemBase ID: 251838
• Molecular Formular: C7H6ClNO3S
• Molecular Mass: 219.64544
• Monoisotopic Mass: 218.97569174
• SMILES: S(=O)(=O)(c1ccc(C(=O)N)cc1)Cl
• Canonical SMILES: NC(=O)c1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C7H6ClNO3S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)
• InChIKey: YWMSSKBMOFPBDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamoylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-carbamoylbenzenesulfonyl chloride
• Synonyms: 4-(aminocarbonyl)benzenesulfonyl chloride

Database IDs

• CAS Number: 885526-86-3
• MDL Number: MFCD08271845
• PubChem SID: 164307748
• PubChem CID: 16227027

CALCULATED PROPERTIES

• Acid pKa: 13.364441
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77018887
• LogD (pH = 7.4): 0.7701896
• Log P: 0.77018917
• Molar Refractivity: 49.3306 cm^3
• Polarizability: 19.33814 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): -1.317

Product Information

• Purity: 95%