(E)-3-(4-bromophenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid

C16H13BrO4S — CID 71654190

IUPAC(E)-3-(4-bromophenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid
SMILESCS(=O)(=O)c1ccc(/C(=C\c2ccc(Br)cc2)C(=O)O)cc1
InChIInChI=1S/C16H13BrO4S/c1-22(20,21)14-8-4-12(5-9-14)15(16(18)19)10-11-2-6-13(17)7-3-11/h2-10H,1H3,(H,18,19)/b15-10+
InChIKeyGETDAMFWOSYFEV-XNTDXEJSSA-N
MW381.25 g/mol
LogP3.48
Rot. Bonds4

About (E)-3-(4-bromophenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid

(E)-3-(4-bromophenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid (PubChem CID 71654190) has the molecular formula C16H13BrO4S and a molecular weight of 381.25 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid
PubChem CID71654190
Molecular FormulaC16H13BrO4S
Molecular Weight381.25 g/mol
Exact Mass379.97
IUPAC Name(E)-3-(4-bromophenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid
SMILESCS(=O)(=O)c1ccc(/C(=C\c2ccc(Br)cc2)C(=O)O)cc1
InChIInChI=1S/C16H13BrO4S/c1-22(20,21)14-8-4-12(5-9-14)15(16(18)19)10-11-2-6-13(17)7-3-11/h2-10H,1H3,(H,18,19)/b15-10+
InChIKeyGETDAMFWOSYFEV-XNTDXEJSSA-N
XLogP3.48
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-bromophenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid (CID 71654190) is (E)-3-(4-bromophenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-bromophenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-bromophenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid is CS(=O)(=O)c1ccc(/C(=C\c2ccc(Br)cc2)C(=O)O)cc1.
What is the InChIKey of (E)-3-(4-bromophenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid?
The InChIKey is GETDAMFWOSYFEV-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H13BrO4S/c1-22(20,21)14-8-4-12(5-9-14)15(16(18)19)10-11-2-6-13(17)7-3-11/h2-10H,1H3,(H,18,19)/b15-10+.
What are the key properties of (E)-3-(4-bromophenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid?
(E)-3-(4-bromophenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid has a molecular weight of 381.25 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid is sourced from PubChem (CID 71654190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).