2-(2-methoxyethanesulfonyl)benzoic acid

• ChemBase ID: 37630
• Molecular Formular: C10H12O5S
• Molecular Mass: 244.26428
• Monoisotopic Mass: 244.04054448
• SMILES: S(=O)(=O)(c1c(C(=O)O)cccc1)CCOC
• Canonical SMILES: COCCS(=O)(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C10H12O5S/c1-15-6-7-16(13,14)9-5-3-2-4-8(9)10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
• InChIKey: OCCIVCMUKQTNKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethanesulfonyl)benzoic acid
• IUPAC Traditional name: 2-(2-methoxyethanesulfonyl)benzoic acid
• Synonyms: 2-[(2-Methoxyethyl)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD09947378
• PubChem SID: 161000937
• PubChem CID: 24707811

CALCULATED PROPERTIES

• Acid pKa: 2.2910028
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4632072
• LogD (pH = 7.4): -2.9418325
• Log P: 0.576351
• Molar Refractivity: 57.8647 cm^3
• Polarizability: 23.11618 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