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

• ChemBase ID: 37626
• Molecular Formular: C9H9NO4S
• Molecular Mass: 227.23706
• Monoisotopic Mass: 227.02522877
• SMILES: [N+](=O)(c1ccc(cc1)CSCC(=O)O)[O-]
• Canonical SMILES: OC(=O)CSCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO4S/c11-9(12)6-15-5-7-1-3-8(4-2-7)10(13)14/h1-4H,5-6H2,(H,11,12)
• InChIKey: VBACFDMVHJLUGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6345-13-7
• MDL Number: MFCD00540019
• PubChem SID: 161000933
• PubChem CID: 242647

CALCULATED PROPERTIES

• Acid pKa: 3.1871276
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.33846703
• LogD (pH = 7.4): -1.4967715
• Log P: 1.9509083
• Molar Refractivity: 57.1104 cm^3
• Polarizability: 21.377663 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.072

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%