3-(naphthalene-2-sulfonyl)propanoic acid

• ChemBase ID: 56135
• Molecular Formular: C13H12O4S
• Molecular Mass: 264.29698
• Monoisotopic Mass: 264.04562986
• SMILES: c1c(S(=O)(=O)CCC(=O)O)cc2c(c1)cccc2
• Canonical SMILES: OC(=O)CCS(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C13H12O4S/c14-13(15)7-8-18(16,17)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,7-8H2,(H,14,15)
• InChIKey: OSYQPWIOAFNQLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalene-2-sulfonyl)propanoic acid
• IUPAC Traditional name: 3-(naphthalene-2-sulfonyl)propanoic acid
• Synonyms: 3-(2-Naphthylsulfonyl)propanoic acid; 3-(naphthalen-2-ylsulfonyl)propanoic acid; 3-(naphthalene-2-sulfonyl)propanoic acid

Database IDs

• MDL Number: MFCD00222810
• PubChem SID: 162060898
• PubChem CID: 684362

CALCULATED PROPERTIES

• Acid pKa: 3.740222
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.089729145
• LogD (pH = 7.4): -1.6186023
• Log P: 1.6702163
• Molar Refractivity: 67.2128 cm^3
• Polarizability: 28.002876 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.629

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%