(2E)-3-(3-chloro-1,1-dioxo-1λ6-benzothiophen-2-yl)prop-2-enoic acid

• ChemBase ID: 249680
• Molecular Formular: C11H7ClO4S
• Molecular Mass: 270.68888
• Monoisotopic Mass: 269.97535738
• SMILES: S1(=O)(=O)C(=C(c2c1cccc2)Cl)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/C1=C(Cl)c2c(S1(=O)=O)cccc2
• InChI: InChI=1S/C11H7ClO4S/c12-11-7-3-1-2-4-8(7)17(15,16)9(11)5-6-10(13)14/h1-6H,(H,13,14)/b6-5+
• InChIKey: PESVIVSVXAOIEM-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-chloro-1,1-dioxo-1λ^6-benzothiophen-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(3-chloro-1,1-dioxo-1λ^6-benzothiophen-2-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(3-chloro-1,1-dioxido-1-benzothien-2-yl)acrylic acid

Database IDs

• MDL Number: MFCD07313130
• PubChem SID: 164305590
• PubChem CID: 6235502

CALCULATED PROPERTIES

• Acid pKa: 3.4175088
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.63914955
• LogD (pH = 7.4): -1.9667509
• Log P: 1.4316723
• Molar Refractivity: 65.4803 cm^3
• Polarizability: 24.982536 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266 - 268°C
• Hydrophobicity(logP): 1.657

Product Information

• Purity: 95%