4-(dimethylsulfamoyl)benzoyl chloride

• ChemBase ID: 114624
• Molecular Formular: C9H10ClNO3S
• Molecular Mass: 247.6986
• Monoisotopic Mass: 247.00699187
• SMILES: S(=O)(=O)(c1ccc(C(=O)Cl)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)c1ccc(cc1)C(=O)Cl)C
• InChI: InChI=1S/C9H10ClNO3S/c1-11(2)15(13,14)8-5-3-7(4-6-8)9(10)12/h3-6H,1-2H3
• InChIKey: DSQVYIHTCRCCPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylsulfamoyl)benzoyl chloride
• IUPAC Traditional name: 4-(dimethylsulfamoyl)benzoyl chloride
• Synonyms: 4-Dimethylsulfamoyl-benzoyl chloride

Database IDs

• CAS Number: 29171-70-8
• MDL Number: MFCD06496323
• PubChem SID: 162099630
• PubChem CID: 4736794

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2175412
• LogD (pH = 7.4): 1.2175412
• Log P: 1.2175412
• Molar Refractivity: 59.124 cm^3
• Polarizability: 23.13155 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.229

Product Information

• Purity: 95+%