2-[(4-hydroxyphenyl)sulfanyl]but-2-enedioic acid

• ChemBase ID: 79517
• Molecular Formular: C10H8O5S
• Molecular Mass: 240.23252
• Monoisotopic Mass: 240.00924436
• SMILES: S(c1ccc(cc1)O)/C(=C/C(=O)O)/C(=O)O
• Canonical SMILES: OC(=O)/C=C(\C(=O)O)/Sc1ccc(cc1)O
• InChI: InChI=1S/C10H8O5S/c11-6-1-3-7(4-2-6)16-8(10(14)15)5-9(12)13/h1-5,11H,(H,12,13)(H,14,15)
• InChIKey: LWHTZDZFUAEPCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-hydroxyphenyl)sulfanyl]but-2-enedioic acid
• IUPAC Traditional name: 2-[(4-hydroxyphenyl)sulfanyl]but-2-enedioic acid
• Synonyms: 2-[(4-hydroxyphenyl)thio]but-2-enedioic acid

Database IDs

• MDL Number: MFCD00100641
• PubChem SID: 162044280
• PubChem CID: 5708551

CALCULATED PROPERTIES

• Acid pKa: 3.1878562
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3704011
• LogD (pH = 7.4): -5.220783
• Log P: 1.4152697
• Molar Refractivity: 59.2585 cm^3
• Polarizability: 22.250135 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true