4-(methylcarbamoyl)benzene-1-sulfonyl chloride

• ChemBase ID: 250847
• Molecular Formular: C8H8ClNO3S
• Molecular Mass: 233.67202
• Monoisotopic Mass: 232.9913418
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC)cc1)Cl
• Canonical SMILES: CNC(=O)c1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H8ClNO3S/c1-10-8(11)6-2-4-7(5-3-6)14(9,12)13/h2-5H,1H3,(H,10,11)
• InChIKey: BNMWGTKOMIXMRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylcarbamoyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(methylcarbamoyl)benzenesulfonyl chloride
• Synonyms: 4-[(methylamino)carbonyl]benzenesulfonyl chloride

Database IDs

• CAS Number: 874622-79-4
• MDL Number: MFCD07691322
• PubChem SID: 164306757
• PubChem CID: 16226817

CALCULATED PROPERTIES

• Acid pKa: 13.728416
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9938651
• LogD (pH = 7.4): 0.993865
• Log P: 0.9938652
• Molar Refractivity: 54.2273 cm^3
• Polarizability: 21.153482 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): -1.111

Product Information

• Purity: 95%