4-(cyclopropylsulfamoyl)benzene-1-sulfonyl chloride

• ChemBase ID: 254806
• Molecular Formular: C9H10ClNO4S2
• Molecular Mass: 295.763
• Monoisotopic Mass: 294.97397749
• SMILES: S(=O)(=O)(NC1CC1)c1ccc(S(=O)(=O)Cl)cc1
• Canonical SMILES: O=S(=O)(c1ccc(cc1)S(=O)(=O)Cl)NC1CC1
• InChI: InChI=1S/C9H10ClNO4S2/c10-16(12,13)8-3-5-9(6-4-8)17(14,15)11-7-1-2-7/h3-7,11H,1-2H2
• InChIKey: IKRLTAZGFZYUGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylsulfamoyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(cyclopropylsulfamoyl)benzenesulfonyl chloride
• Synonyms: 4-[(cyclopropylamino)sulfonyl]benzenesulfonyl chloride

Database IDs

• MDL Number: MFCD08899153
• PubChem SID: 164310716
• PubChem CID: 18072954

CALCULATED PROPERTIES

• Acid pKa: 9.514272
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.214783
• LogD (pH = 7.4): 1.2118753
• Log P: 1.2148203
• Molar Refractivity: 64.518 cm^3
• Polarizability: 26.602392 Å^3
• Polar Surface Area: 80.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): -0.697

Product Information

• Purity: 95%