(4-{[4-(hydroxymethyl)phenyl]disulfanyl}phenyl)methanol

• ChemBase ID: 52908
• Molecular Formular: C14H14O2S2
• Molecular Mass: 278.38976
• Monoisotopic Mass: 278.04352169
• SMILES: c1cc(ccc1CO)SSc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)SSc1ccc(cc1)CO
• InChI: InChI=1S/C14H14O2S2/c15-9-11-1-5-13(6-2-11)17-18-14-7-3-12(10-16)4-8-14/h1-8,15-16H,9-10H2
• InChIKey: CITNLQICZFPYKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[4-(hydroxymethyl)phenyl]disulfanyl}phenyl)methanol
• IUPAC Traditional name: (4-{[4-(hydroxymethyl)phenyl]disulfanyl}phenyl)methanol
• Synonyms: 4,4'-Disulfanediylbis(4,1-phenylene)dimethanol

Database IDs

• CAS Number: 7748-20-1
• MDL Number: MFCD12912143
• PubChem SID: 162057671
• PubChem CID: 13166667

CALCULATED PROPERTIES

• Acid pKa: 14.644833
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0390453
• LogD (pH = 7.4): 3.0390453
• Log P: 3.0390453
• Molar Refractivity: 76.092 cm^3
• Polarizability: 30.93964 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%