1-{4-[(4-chlorophenyl)sulfanyl]-3-nitrophenyl}ethan-1-one

• ChemBase ID: 82283
• Molecular Formular: C14H10ClNO3S
• Molecular Mass: 307.7521
• Monoisotopic Mass: 307.00699187
• SMILES: [N+](=O)(c1cc(ccc1Sc1ccc(cc1)Cl)C(=O)C)[O-]
• Canonical SMILES: Clc1ccc(cc1)Sc1ccc(cc1[N+](=O)[O-])C(=O)C
• InChI: InChI=1S/C14H10ClNO3S/c1-9(17)10-2-7-14(13(8-10)16(18)19)20-12-5-3-11(15)4-6-12/h2-8H,1H3
• InChIKey: WQWKNHMUSMKWBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-chlorophenyl)sulfanyl]-3-nitrophenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(4-chlorophenyl)sulfanyl]-3-nitrophenyl}ethanone
• Synonyms: 1-{4-[(4-chlorophenyl)thio]-3-nitrophenyl}ethan-1-one

Database IDs

• CAS Number: 19688-55-2
• MDL Number: MFCD00122612
• PubChem SID: 162069402
• PubChem CID: 736721

CALCULATED PROPERTIES

• Acid pKa: 15.734252
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.263672
• LogD (pH = 7.4): 4.263672
• Log P: 4.263672
• Molar Refractivity: 81.2744 cm^3
• Polarizability: 30.453468 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%