6-[4-(pyrrolidine-1-sulfonyl)benzenesulfonamido]hexanoic acid

• ChemBase ID: 241039
• Molecular Formular: C16H24N2O6S2
• Molecular Mass: 404.50156
• Monoisotopic Mass: 404.1075785
• SMILES: S(=O)(=O)(N1CCCC1)c1ccc(S(=O)(=O)NCCCCCC(=O)O)cc1
• Canonical SMILES: OC(=O)CCCCCNS(=O)(=O)c1ccc(cc1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H24N2O6S2/c19-16(20)6-2-1-3-11-17-25(21,22)14-7-9-15(10-8-14)26(23,24)18-12-4-5-13-18/h7-10,17H,1-6,11-13H2,(H,19,20)
• InChIKey: WUYSAHQQHNINMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(pyrrolidine-1-sulfonyl)benzenesulfonamido]hexanoic acid
• IUPAC Traditional name: 6-[4-(pyrrolidine-1-sulfonyl)benzenesulfonamido]hexanoic acid
• Synonyms: 6-({[4-(pyrrolidin-1-ylsulfonyl)phenyl]sulfonyl}amino)hexanoic acid

Database IDs

• MDL Number: MFCD06363741
• PubChem SID: 164296949
• PubChem CID: 2555952

CALCULATED PROPERTIES

• Acid pKa: 3.4091482
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9239232
• LogD (pH = 7.4): -2.2478447
• Log P: 1.1549276
• Molar Refractivity: 97.3459 cm^3
• Polarizability: 39.215397 Å^3
• Polar Surface Area: 120.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.989

Product Information

• Purity: 95%