1-[(E)-2-phenylethenesulfonamido]cyclopentane-1-carboxylic acid

• ChemBase ID: 262830
• Molecular Formular: C14H17NO4S
• Molecular Mass: 295.35408
• Monoisotopic Mass: 295.08782903
• SMILES: S(=O)(=O)(NC1(C(=O)O)CCCC1)/C=C/c1ccccc1
• Canonical SMILES: OC(=O)C1(CCCC1)NS(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C14H17NO4S/c16-13(17)14(9-4-5-10-14)15-20(18,19)11-8-12-6-2-1-3-7-12/h1-3,6-8,11,15H,4-5,9-10H2,(H,16,17)/b11-8+
• InChIKey: PJMXTCRVCWSTGP-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(E)-2-phenylethenesulfonamido]cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-[(E)-2-phenylethenesulfonamido]cyclopentane-1-carboxylic acid
• Synonyms: 1-[(E)-2-phenylethene-1-sulfonamido]cyclopentane-1-carboxylic acid

Database IDs

• MDL Number: MFCD13195889
• PubChem SID: 164318740
• PubChem CID: 43172938

CALCULATED PROPERTIES

• Acid pKa: 3.5095205
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.102253854
• LogD (pH = 7.4): -1.2871476
• Log P: 2.0847456
• Molar Refractivity: 75.4267 cm^3
• Polarizability: 30.01845 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.658

Product Information

• Purity: 95%