6-[(E)-2-phenylethenesulfonamido]hexanoic acid

• ChemBase ID: 13819
• Molecular Formular: C14H19NO4S
• Molecular Mass: 297.36996
• Monoisotopic Mass: 297.10347909
• SMILES: S(=O)(=O)(/C=C/c1ccccc1)NCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCNS(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C14H19NO4S/c16-14(17)9-5-2-6-11-15-20(18,19)12-10-13-7-3-1-4-8-13/h1,3-4,7-8,10,12,15H,2,5-6,9,11H2,(H,16,17)/b12-10+
• InChIKey: DOCOYOQDXZNCEI-ZRDIBKRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(E)-2-phenylethenesulfonamido]hexanoic acid
• IUPAC Traditional name: 6-[(E)-2-phenylethenesulfonamido]hexanoic acid
• Synonyms: 6-(2-Phenyl-ethenesulfonylamino)-hexanoic acid

Database IDs

• MDL Number: MFCD00539985
• PubChem SID: 160977126
• PubChem CID: 2063494

CALCULATED PROPERTIES

• Acid pKa: 3.9272332
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33725008
• LogD (pH = 7.4): -1.2826502
• Log P: 1.916708
• Molar Refractivity: 77.6301 cm^3
• Polarizability: 30.736431 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false