methyl 4-[(3-methoxy-3-oxopropyl)sulfanyl]-3-nitrobenzoate

• ChemBase ID: 253170
• Molecular Formular: C12H13NO6S
• Molecular Mass: 299.29972
• Monoisotopic Mass: 299.04635814
• SMILES: [N+](=O)(c1cc(C(=O)OC)ccc1SCCC(=O)OC)[O-]
• Canonical SMILES: COC(=O)CCSc1ccc(cc1[N+](=O)[O-])C(=O)OC
• InChI: InChI=1S/C12H13NO6S/c1-18-11(14)5-6-20-10-4-3-8(12(15)19-2)7-9(10)13(16)17/h3-4,7H,5-6H2,1-2H3
• InChIKey: XYRFGRPUSVXKBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(3-methoxy-3-oxopropyl)sulfanyl]-3-nitrobenzoate
• IUPAC Traditional name: methyl 4-[(3-methoxy-3-oxopropyl)sulfanyl]-3-nitrobenzoate
• Synonyms: methyl 4-[(3-methoxy-3-oxopropyl)thio]-3-nitrobenzoate

Database IDs

• MDL Number: MFCD00703854
• PubChem SID: 164309080
• PubChem CID: 722902

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3020363
• LogD (pH = 7.4): 2.3020363
• Log P: 2.3020363
• Molar Refractivity: 73.7692 cm^3
• Polarizability: 27.9404 Å^3
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.457

Product Information

• Purity: 95%