(E)-3-(3-bromophenyl)sulfonylprop-2-enoic acid

C9H7BrO4S — CID 106435785

IUPAC(E)-3-(3-bromophenyl)sulfonylprop-2-enoic acid
SMILESO=C(O)/C=C/S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C9H7BrO4S/c10-7-2-1-3-8(6-7)15(13,14)5-4-9(11)12/h1-6H,(H,11,12)/b5-4+
InChIKeyUXXZNJGSHYKLBK-SNAWJCMRSA-N
MW291.12 g/mol
LogP1.82
Rot. Bonds3

About (E)-3-(3-bromophenyl)sulfonylprop-2-enoic acid

(E)-3-(3-bromophenyl)sulfonylprop-2-enoic acid (PubChem CID 106435785) has the molecular formula C9H7BrO4S and a molecular weight of 291.12 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)sulfonylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)sulfonylprop-2-enoic acid
PubChem CID106435785
Molecular FormulaC9H7BrO4S
Molecular Weight291.12 g/mol
Exact Mass289.92
IUPAC Name(E)-3-(3-bromophenyl)sulfonylprop-2-enoic acid
SMILESO=C(O)/C=C/S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C9H7BrO4S/c10-7-2-1-3-8(6-7)15(13,14)5-4-9(11)12/h1-6H,(H,11,12)/b5-4+
InChIKeyUXXZNJGSHYKLBK-SNAWJCMRSA-N
XLogP1.82
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.12
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)sulfonylprop-2-enoic acid?
The IUPAC name of (E)-3-(3-bromophenyl)sulfonylprop-2-enoic acid (CID 106435785) is (E)-3-(3-bromophenyl)sulfonylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-bromophenyl)sulfonylprop-2-enoic acid?
The canonical SMILES for (E)-3-(3-bromophenyl)sulfonylprop-2-enoic acid is O=C(O)/C=C/S(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of (E)-3-(3-bromophenyl)sulfonylprop-2-enoic acid?
The InChIKey is UXXZNJGSHYKLBK-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H7BrO4S/c10-7-2-1-3-8(6-7)15(13,14)5-4-9(11)12/h1-6H,(H,11,12)/b5-4+.
What are the key properties of (E)-3-(3-bromophenyl)sulfonylprop-2-enoic acid?
(E)-3-(3-bromophenyl)sulfonylprop-2-enoic acid has a molecular weight of 291.12 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)sulfonylprop-2-enoic acid is sourced from PubChem (CID 106435785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).