methyl 5-nitro-1-benzothiophene-2-carboxylate

• ChemBase ID: 291833
• Molecular Formular: C10H7NO4S
• Molecular Mass: 237.23188
• Monoisotopic Mass: 237.00957871
• SMILES: COC(=O)c1cc2c(s1)ccc(c2)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1cc2c(s1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C10H7NO4S/c1-15-10(12)9-5-6-4-7(11(13)14)2-3-8(6)16-9/h2-5H,1H3
• InChIKey: OSVZEJHBIFIMJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-nitro-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-nitro-1-benzothiophene-2-carboxylate
• Synonyms: Methyl 5-nitrobenzo[b]thiophene-2-carboxylate

Database IDs

• CAS Number: 20699-86-9
• MDL Number: MFCD03618409
• PubChem SID: 180677364
• PubChem CID: 1489057

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9251711
• LogD (pH = 7.4): 2.9251711
• Log P: 2.9251711
• Molar Refractivity: 57.528 cm^3
• Polarizability: 22.854996 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%