methyl 4-[(2-methoxy-2-oxoethyl)sulfanyl]-3-nitrobenzoate

• ChemBase ID: 40057
• Molecular Formular: C11H11NO6S
• Molecular Mass: 285.27314
• Monoisotopic Mass: 285.03070808
• SMILES: c1(c(ccc(c1)C(=O)OC)SCC(=O)OC)[N+](=O)[O-]
• Canonical SMILES: COC(=O)CSc1ccc(cc1[N+](=O)[O-])C(=O)OC
• InChI: InChI=1S/C11H11NO6S/c1-17-10(13)6-19-9-4-3-7(11(14)18-2)5-8(9)12(15)16/h3-5H,6H2,1-2H3
• InChIKey: LSIHUAFAGCYMQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(2-methoxy-2-oxoethyl)sulfanyl]-3-nitrobenzoate
• IUPAC Traditional name: methyl 4-[(2-methoxy-2-oxoethyl)sulfanyl]-3-nitrobenzoate
• Synonyms: Methyl 4-[(2-methoxy-2-oxoethyl)sulfanyl]-3-nitrobenzenecarboxylate

Database IDs

• MDL Number: MFCD00187196
• PubChem SID: 162044820
• PubChem CID: 2767714

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8574675
• LogD (pH = 7.4): 1.8574675
• Log P: 1.8574675
• Molar Refractivity: 69.1682 cm^3
• Polarizability: 26.1224 Å^3
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126 °C; 124-126°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%