4-methoxy-3-(methylcarbamoyl)benzene-1-sulfonyl chloride

• ChemBase ID: 309679
• Molecular Formular: C9H10ClNO4S
• Molecular Mass: 263.698
• Monoisotopic Mass: 263.00190649
• SMILES: S(=O)(=O)(c1cc(C(=O)NC)c(cc1)OC)Cl
• Canonical SMILES: CNC(=O)c1cc(ccc1OC)S(=O)(=O)Cl
• InChI: InChI=1S/C9H10ClNO4S/c1-11-9(12)7-5-6(16(10,13)14)3-4-8(7)15-2/h3-5H,1-2H3,(H,11,12)
• InChIKey: KHBDWOMPMQJUKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(methylcarbamoyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-methoxy-3-(methylcarbamoyl)benzenesulfonyl chloride
• Synonyms: 4-methoxy-3-[(methylamino)carbonyl]benzenesulfonyl chloride

Database IDs

• MDL Number: MFCD09039457

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.83619386
• LogD (pH = 7.4): 0.836193
• Log P: 0.8361939
• Molar Refractivity: 60.6905 cm^3
• Polarizability: 23.714146 Å^3
• Polar Surface Area: 72.47 Å^2