4-(cyclopentylsulfamoyl)benzoyl chloride

• ChemBase ID: 114632
• Molecular Formular: C12H14ClNO3S
• Molecular Mass: 287.76246
• Monoisotopic Mass: 287.03829199
• SMILES: S(=O)(=O)(NC1CCCC1)c1ccc(C(=O)Cl)cc1
• Canonical SMILES: ClC(=O)c1ccc(cc1)S(=O)(=O)NC1CCCC1
• InChI: InChI=1S/C12H14ClNO3S/c13-12(15)9-5-7-11(8-6-9)18(16,17)14-10-3-1-2-4-10/h5-8,10,14H,1-4H2
• InChIKey: QBDYXXCUISMUDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopentylsulfamoyl)benzoyl chloride
• IUPAC Traditional name: 4-(cyclopentylsulfamoyl)benzoyl chloride
• Synonyms: 4-[(Cyclopentylamino)sulfonyl]benzoyl chloride

Database IDs

• MDL Number: MFCD08361901
• PubChem SID: 162100645
• PubChem CID: 16896508

CALCULATED PROPERTIES

• Acid pKa: 9.743106
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.348545
• LogD (pH = 7.4): 2.3468254
• Log P: 2.348567
• Molar Refractivity: 70.6405 cm^3
• Polarizability: 27.898384 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.115

Product Information

• Purity: 90+%