2-[4-(methoxycarbonyl)phenyl]ethane-1-sulfonic acid

• ChemBase ID: 52941
• Molecular Formular: C10H12O5S
• Molecular Mass: 244.26428
• Monoisotopic Mass: 244.04054448
• SMILES: c1c(ccc(c1)CCS(=O)(=O)O)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)CCS(=O)(=O)O
• InChI: InChI=1S/C10H12O5S/c1-15-10(11)9-4-2-8(3-5-9)6-7-16(12,13)14/h2-5H,6-7H2,1H3,(H,12,13,14)
• InChIKey: KZCNJEQIFKJGQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(methoxycarbonyl)phenyl]ethane-1-sulfonic acid
• IUPAC Traditional name: 2-[4-(methoxycarbonyl)phenyl]ethanesulfonic acid
• Synonyms: 2-(4-(Methoxycarbonyl)phenyl)ethanesulfonic acid

Database IDs

• CAS Number: 756469-30-4
• MDL Number: MFCD14708226
• PubChem SID: 162057704
• PubChem CID: 46835733

CALCULATED PROPERTIES

• Acid pKa: -1.3835287
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1679584
• LogD (pH = 7.4): -1.1679717
• Log P: 1.208427
• Molar Refractivity: 58.0482 cm^3
• Polarizability: 23.146385 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%