3-(dimethylcarbamoyl)benzene-1-sulfonyl chloride

• ChemBase ID: 257642
• Molecular Formular: C9H10ClNO3S
• Molecular Mass: 247.6986
• Monoisotopic Mass: 247.00699187
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C)C)ccc1)Cl
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C9H10ClNO3S/c1-11(2)9(12)7-4-3-5-8(6-7)15(10,13)14/h3-6H,1-2H3
• InChIKey: BIAIGUIFZWVGJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylcarbamoyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-(dimethylcarbamoyl)benzenesulfonyl chloride
• Synonyms: 3-(dimethylcarbamoyl)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09812754
• PubChem SID: 164313552
• PubChem CID: 18072143

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2175411
• LogD (pH = 7.4): 1.2175412
• Log P: 1.2175412
• Molar Refractivity: 59.124 cm^3
• Polarizability: 22.97216 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.365

Product Information

• Purity: 95%