4-[(dimethylcarbamoyl)methyl]benzene-1-sulfonyl chloride

• ChemBase ID: 30418
• Molecular Formular: C10H12ClNO3S
• Molecular Mass: 261.72518
• Monoisotopic Mass: 261.02264193
• SMILES: S(=O)(=O)(c1ccc(CC(=O)N(C)C)cc1)Cl
• Canonical SMILES: CN(C(=O)Cc1ccc(cc1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C10H12ClNO3S/c1-12(2)10(13)7-8-3-5-9(6-4-8)16(11,14)15/h3-6H,7H2,1-2H3
• InChIKey: XOAAIFVFBJRDEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylcarbamoyl)methyl]benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-[(dimethylcarbamoyl)methyl]benzenesulfonyl chloride
• Synonyms: 4-Dimethylcarbamoylmethyl-benzenesulfonyl chloride

Database IDs

• MDL Number: MFCD09039456
• PubChem SID: 160993725
• PubChem CID: 18524559

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1977066
• LogD (pH = 7.4): 1.1977067
• Log P: 1.1977067
• Molar Refractivity: 63.1754 cm^3
• Polarizability: 24.998074 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false