2-[(3-methoxypropyl)sulfanyl]-5-nitrobenzoic acid

• ChemBase ID: 245081
• Molecular Formular: C11H13NO5S
• Molecular Mass: 271.28962
• Monoisotopic Mass: 271.05144352
• SMILES: [N+](=O)(c1cc(C(=O)O)c(cc1)SCCCOC)[O-]
• Canonical SMILES: COCCCSc1ccc(cc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C11H13NO5S/c1-17-5-2-6-18-10-4-3-8(12(15)16)7-9(10)11(13)14/h3-4,7H,2,5-6H2,1H3,(H,13,14)
• InChIKey: ZARNQMQYSOTZNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methoxypropyl)sulfanyl]-5-nitrobenzoic acid
• IUPAC Traditional name: 2-[(3-methoxypropyl)sulfanyl]-5-nitrobenzoic acid
• Synonyms: 2-[(3-methoxypropyl)sulfanyl]-5-nitrobenzoic acid

Database IDs

• MDL Number: MFCD19194498
• PubChem SID: 164300991
• PubChem CID: 55259572

CALCULATED PROPERTIES

• Acid pKa: 3.03193
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.32515323
• LogD (pH = 7.4): -1.3624407
• Log P: 2.1082363
• Molar Refractivity: 69.3559 cm^3
• Polarizability: 25.732315 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.9

Product Information

• Purity: 95%