3-{4-[(4-bromophenyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid

• ChemBase ID: 87084
• Molecular Formular: C15H10BrNO4S
• Molecular Mass: 380.2132
• Monoisotopic Mass: 378.95139081
• SMILES: [N+](=O)(c1cc(ccc1Sc1ccc(cc1)Br)/C=C/C(=O)O)[O-]
• Canonical SMILES: OC(=O)/C=C/c1ccc(c(c1)[N+](=O)[O-])Sc1ccc(cc1)Br
• InChI: InChI=1S/C15H10BrNO4S/c16-11-3-5-12(6-4-11)22-14-7-1-10(2-8-15(18)19)9-13(14)17(20)21/h1-9H,(H,18,19)
• InChIKey: ZGKNZSRLLAQTFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(4-bromophenyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid; (2E)-3-{4-[(4-bromophenyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid
• IUPAC Traditional name: 3-{4-[(4-bromophenyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid; (2E)-3-{4-[(4-bromophenyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid
• Synonyms: 3-{4-[(4-bromophenyl)thio]-3-nitrophenyl}acrylic acid

Database IDs

• CAS Number: 175278-55-4
• MDL Number: MFCD00173719
• PubChem SID: 162074200
• PubChem CID: 5713132

CALCULATED PROPERTIES

• Acid pKa: 2.9680421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5419602
• LogD (pH = 7.4): 1.5553081
• Log P: 5.0335727
• Molar Refractivity: 90.6915 cm^3
• Polarizability: 33.552544 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%