3-[4-(methoxycarbonyl)phenyl]propane-1-sulfonic acid

• ChemBase ID: 52938
• Molecular Formular: C11H14O5S
• Molecular Mass: 258.29086
• Monoisotopic Mass: 258.05619455
• SMILES: c1c(ccc(c1)CCCS(=O)(=O)O)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)CCCS(=O)(=O)O
• InChI: InChI=1S/C11H14O5S/c1-16-11(12)10-6-4-9(5-7-10)3-2-8-17(13,14)15/h4-7H,2-3,8H2,1H3,(H,13,14,15)
• InChIKey: OFGLQSUWZJEIHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(methoxycarbonyl)phenyl]propane-1-sulfonic acid
• IUPAC Traditional name: 3-[4-(methoxycarbonyl)phenyl]propane-1-sulfonic acid
• Synonyms: 3-(4-(Methoxycarbonyl)phenyl)propane-1-sulfonic acid

Database IDs

• CAS Number: 1223748-39-7
• MDL Number: MFCD14708224
• PubChem SID: 162057701
• PubChem CID: 46835732

CALCULATED PROPERTIES

• Acid pKa: -1.2669843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7233856
• LogD (pH = 7.4): -0.723403
• Log P: 1.6529956
• Molar Refractivity: 62.6492 cm^3
• Polarizability: 24.970606 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%