3-(cyclopropylsulfamoyl)benzene-1-sulfonyl chloride

• ChemBase ID: 253485
• Molecular Formular: C9H10ClNO4S2
• Molecular Mass: 295.763
• Monoisotopic Mass: 294.97397749
• SMILES: S(=O)(=O)(NC1CC1)c1cc(S(=O)(=O)Cl)ccc1
• Canonical SMILES: O=S(=O)(c1cccc(c1)S(=O)(=O)Cl)NC1CC1
• InChI: InChI=1S/C9H10ClNO4S2/c10-16(12,13)8-2-1-3-9(6-8)17(14,15)11-7-4-5-7/h1-3,6-7,11H,4-5H2
• InChIKey: AVRRYBPYXPLARI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylsulfamoyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-(cyclopropylsulfamoyl)benzenesulfonyl chloride
• Synonyms: 3-[(cyclopropylamino)sulfonyl]benzenesulfonyl chloride

Database IDs

• MDL Number: MFCD09376379
• PubChem SID: 164309395
• PubChem CID: 16227849

CALCULATED PROPERTIES

• Acid pKa: 9.647283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2147928
• LogD (pH = 7.4): 1.2126498
• Log P: 1.2148203
• Molar Refractivity: 64.518 cm^3
• Polarizability: 26.60175 Å^3
• Polar Surface Area: 80.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.697

Product Information

• Purity: 95%