2-{[(4-methoxy-3-nitrophenyl)methyl]sulfanyl}acetic acid

• ChemBase ID: 255723
• Molecular Formular: C10H11NO5S
• Molecular Mass: 257.26304
• Monoisotopic Mass: 257.03579346
• SMILES: [N+](=O)(c1c(ccc(c1)CSCC(=O)O)OC)[O-]
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])CSCC(=O)O
• InChI: InChI=1S/C10H11NO5S/c1-16-9-3-2-7(4-8(9)11(14)15)5-17-6-10(12)13/h2-4H,5-6H2,1H3,(H,12,13)
• InChIKey: YKRCQUVMNDWKPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-methoxy-3-nitrophenyl)methyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[(4-methoxy-3-nitrophenyl)methyl]sulfanyl}acetic acid
• Synonyms: [(4-methoxy-3-nitrobenzyl)thio]acetic acid

Database IDs

• MDL Number: MFCD09971670
• PubChem SID: 164311633
• PubChem CID: 25625428

CALCULATED PROPERTIES

• Acid pKa: 2.9333105
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7297173
• LogD (pH = 7.4): -1.6887555
• Log P: 1.793237
• Molar Refractivity: 63.5736 cm^3
• Polarizability: 23.93617 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.715

Product Information

• Purity: 95%