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

C9H7BrO3S — CID 106435999

IUPAC(E)-3-(2-bromophenyl)sulfinylprop-2-enoic acid
SMILESO=C(O)/C=C/S(=O)c1ccccc1Br
InChIInChI=1S/C9H7BrO3S/c10-7-3-1-2-4-8(7)14(13)6-5-9(11)12/h1-6H,(H,11,12)/b6-5+
InChIKeyKNOGLULCZDHTQZ-AATRIKPKSA-N
MW275.12 g/mol
LogP2.15
Rot. Bonds3

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

(E)-3-(2-bromophenyl)sulfinylprop-2-enoic acid (PubChem CID 106435999) has the molecular formula C9H7BrO3S and a molecular weight of 275.12 g/mol. Its IUPAC name is (E)-3-(2-bromophenyl)sulfinylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-bromophenyl)sulfinylprop-2-enoic acid
PubChem CID106435999
Molecular FormulaC9H7BrO3S
Molecular Weight275.12 g/mol
Exact Mass273.93
IUPAC Name(E)-3-(2-bromophenyl)sulfinylprop-2-enoic acid
SMILESO=C(O)/C=C/S(=O)c1ccccc1Br
InChIInChI=1S/C9H7BrO3S/c10-7-3-1-2-4-8(7)14(13)6-5-9(11)12/h1-6H,(H,11,12)/b6-5+
InChIKeyKNOGLULCZDHTQZ-AATRIKPKSA-N
XLogP2.15
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.12
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(2-bromophenyl)sulfinylprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromophenyl)sulfinylprop-2-enoic acid?
The IUPAC name of (E)-3-(2-bromophenyl)sulfinylprop-2-enoic acid (CID 106435999) is (E)-3-(2-bromophenyl)sulfinylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-bromophenyl)sulfinylprop-2-enoic acid?
The canonical SMILES for (E)-3-(2-bromophenyl)sulfinylprop-2-enoic acid is O=C(O)/C=C/S(=O)c1ccccc1Br.
What is the InChIKey of (E)-3-(2-bromophenyl)sulfinylprop-2-enoic acid?
The InChIKey is KNOGLULCZDHTQZ-AATRIKPKSA-N. The full InChI is InChI=1S/C9H7BrO3S/c10-7-3-1-2-4-8(7)14(13)6-5-9(11)12/h1-6H,(H,11,12)/b6-5+.
What are the key properties of (E)-3-(2-bromophenyl)sulfinylprop-2-enoic acid?
(E)-3-(2-bromophenyl)sulfinylprop-2-enoic acid has a molecular weight of 275.12 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromophenyl)sulfinylprop-2-enoic acid is sourced from PubChem (CID 106435999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).