(E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid

C12H14O4S — CID 115047345

IUPAC(E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid
SMILESCc1ccc(S(=O)(=O)C/C=C/CC(=O)O)cc1
InChIInChI=1S/C12H14O4S/c1-10-5-7-11(8-6-10)17(15,16)9-3-2-4-12(13)14/h2-3,5-8H,4,9H2,1H3,(H,13,14)/b3-2+
InChIKeyNGPPYVWRALKIHR-NSCUHMNNSA-N
MW254.31 g/mol
LogP1.80
Rot. Bonds5

About (E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid

(E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid (PubChem CID 115047345) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is (E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid.

Molecular Properties

Compound Name(E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid
PubChem CID115047345
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name(E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid
SMILESCc1ccc(S(=O)(=O)C/C=C/CC(=O)O)cc1
InChIInChI=1S/C12H14O4S/c1-10-5-7-11(8-6-10)17(15,16)9-3-2-4-12(13)14/h2-3,5-8H,4,9H2,1H3,(H,13,14)/b3-2+
InChIKeyNGPPYVWRALKIHR-NSCUHMNNSA-N
XLogP1.80
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-5-(4-methylphenyl)sulfonylpent-3-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)-5-(4-methylphenyl)sulfonylpent-3-enoic acid?
The IUPAC name of (E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid (CID 115047345) is (E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid.
What is the SMILES notation for (E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid?
The canonical SMILES for (E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid is Cc1ccc(S(=O)(=O)C/C=C/CC(=O)O)cc1.
What is the InChIKey of (E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid?
The InChIKey is NGPPYVWRALKIHR-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H14O4S/c1-10-5-7-11(8-6-10)17(15,16)9-3-2-4-12(13)14/h2-3,5-8H,4,9H2,1H3,(H,13,14)/b3-2+.
What are the key properties of (E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid?
(E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid has a molecular weight of 254.31 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid is sourced from PubChem (CID 115047345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).