{2-[(4-chlorophenyl)sulfanyl]-5-nitrophenyl}methanol

• ChemBase ID: 244394
• Molecular Formular: C13H10ClNO3S
• Molecular Mass: 295.7414
• Monoisotopic Mass: 295.00699187
• SMILES: [N+](=O)(c1cc(c(Sc2ccc(Cl)cc2)cc1)CO)[O-]
• Canonical SMILES: OCc1cc(ccc1Sc1ccc(cc1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C13H10ClNO3S/c14-10-1-4-12(5-2-10)19-13-6-3-11(15(17)18)7-9(13)8-16/h1-7,16H,8H2
• InChIKey: AITRBTUHXBDRBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(4-chlorophenyl)sulfanyl]-5-nitrophenyl}methanol
• IUPAC Traditional name: {2-[(4-chlorophenyl)sulfanyl]-5-nitrophenyl}methanol
• Synonyms: {2-[(4-chlorophenyl)sulfanyl]-5-nitrophenyl}methanol

Database IDs

• MDL Number: MFCD19191554
• PubChem SID: 164300304
• PubChem CID: 12404372

CALCULATED PROPERTIES

• Acid pKa: 14.437818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9386744
• LogD (pH = 7.4): 3.9386744
• Log P: 3.9386744
• Molar Refractivity: 77.6875 cm^3
• Polarizability: 29.169542 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.038

Product Information

• Purity: 95%