(4-sulfanylbenzoyloxy)methyl acetate

• ChemBase ID: 172764
• Molecular Formular: C10H10O4S
• Molecular Mass: 226.249
• Monoisotopic Mass: 226.0299798
• SMILES: c1c(ccc(c1)C(=O)OCOC(=O)C)S
• Canonical SMILES: O=C(c1ccc(cc1)S)OCOC(=O)C
• InChI: InChI=1S/C10H10O4S/c1-7(11)13-6-14-10(12)8-2-4-9(15)5-3-8/h2-5,15H,6H2,1H3
• InChIKey: WPRPHZZMLQHYNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-sulfanylbenzoyloxy)methyl acetate
• IUPAC Traditional name: (4-sulfanylbenzoyloxy)methyl acetate
• Synonyms: 4-Mercapto-benzoic Acid (Acetyloxy)methyl Ester; 4-Mercaptobenzoic Acid, Acetoxymethyl Ester

Database IDs

• CAS Number: 887406-73-7
• PubChem SID: 164228674
• PubChem CID: 29982908

CALCULATED PROPERTIES

• Acid pKa: 5.559034
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6725187
• LogD (pH = 7.4): 0.63999325
• Log P: 1.9310544
• Molar Refractivity: 56.3464 cm^3
• Polarizability: 22.281813 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true