4-(cyclopropylsulfamoyl)benzoyl chloride

• ChemBase ID: 114630
• Molecular Formular: C10H10ClNO3S
• Molecular Mass: 259.7093
• Monoisotopic Mass: 259.00699187
• SMILES: S(=O)(=O)(NC1CC1)c1ccc(C(=O)Cl)cc1
• Canonical SMILES: ClC(=O)c1ccc(cc1)S(=O)(=O)NC1CC1
• InChI: InChI=1S/C10H10ClNO3S/c11-10(13)7-1-5-9(6-2-7)16(14,15)12-8-3-4-8/h1-2,5-6,8,12H,3-4H2
• InChIKey: KDOSAEAUERWPIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylsulfamoyl)benzoyl chloride
• IUPAC Traditional name: 4-(cyclopropylsulfamoyl)benzoyl chloride
• Synonyms: 4-[(Cyclopropylamino)sulfonyl]benzoyl chloride

Database IDs

• MDL Number: MFCD08361900
• PubChem SID: 162099495
• PubChem CID: 16896507

CALCULATED PROPERTIES

• Acid pKa: 9.7431
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4594078
• LogD (pH = 7.4): 1.457688
• Log P: 1.4594297
• Molar Refractivity: 61.4385 cm^3
• Polarizability: 24.247717 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.231

Product Information

• Purity: 90%