(E)-3-(3-ethylsulfonylphenyl)but-2-enoic acid

C12H14O4S — CID 83957450

IUPAC(E)-3-(3-ethylsulfonylphenyl)but-2-enoic acid
SMILESCCS(=O)(=O)c1cccc(/C(C)=C/C(=O)O)c1
InChIInChI=1S/C12H14O4S/c1-3-17(15,16)11-6-4-5-10(8-11)9(2)7-12(13)14/h4-8H,3H2,1-2H3,(H,13,14)/b9-7+
InChIKeyOGJJEDMGWFSJLP-VQHVLOKHSA-N
MW254.31 g/mol
LogP1.97
Rot. Bonds4

About (E)-3-(3-ethylsulfonylphenyl)but-2-enoic acid

(E)-3-(3-ethylsulfonylphenyl)but-2-enoic acid (PubChem CID 83957450) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is (E)-3-(3-ethylsulfonylphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-ethylsulfonylphenyl)but-2-enoic acid
PubChem CID83957450
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name(E)-3-(3-ethylsulfonylphenyl)but-2-enoic acid
SMILESCCS(=O)(=O)c1cccc(/C(C)=C/C(=O)O)c1
InChIInChI=1S/C12H14O4S/c1-3-17(15,16)11-6-4-5-10(8-11)9(2)7-12(13)14/h4-8H,3H2,1-2H3,(H,13,14)/b9-7+
InChIKeyOGJJEDMGWFSJLP-VQHVLOKHSA-N
XLogP1.97
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.97
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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Related Compounds

(E)-3-(3-methylsulfonylphenyl)but-2-enoic acid
CID 83957430
3-butylsulfonylbenzoic acid
CID 43140519
4-[(3-ethylsulfonylbenzoyl)amino]pentanoic acid
CID 120534959
3-(4-sulfamoylphenyl)but-2-enoic acid
CID 67877813
(E)-3-(3-pyridin-2-ylphenyl)but-2-enoic acid
CID 82544253
3-heptylsulfonylbenzoic acid
CID 43322983
3-(2-methylbutylsulfonyl)benzoic acid
CID 55037276
3-ethylsulfonyl-N-(4-phenyldiazenylphenyl)benzamide
CID 7579103
1-[3-(2-hydroxyethylsulfonyl)phenyl]propan-1-one
CID 66838699
3-(3,3,3-trifluoropropylsulfonyl)benzoic acid
CID 64552719
3-ethylsulfonyl-N-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]benzamide
CID 97248736
3-ethylsulfonyl-N-methyl-N-[(1S,2R)-2-phenylcyclopropyl]benzamide
CID 97248877

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-ethylsulfonylphenyl)but-2-enoic acid?
The IUPAC name of (E)-3-(3-ethylsulfonylphenyl)but-2-enoic acid (CID 83957450) is (E)-3-(3-ethylsulfonylphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-3-(3-ethylsulfonylphenyl)but-2-enoic acid?
The canonical SMILES for (E)-3-(3-ethylsulfonylphenyl)but-2-enoic acid is CCS(=O)(=O)c1cccc(/C(C)=C/C(=O)O)c1.
What is the InChIKey of (E)-3-(3-ethylsulfonylphenyl)but-2-enoic acid?
The InChIKey is OGJJEDMGWFSJLP-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H14O4S/c1-3-17(15,16)11-6-4-5-10(8-11)9(2)7-12(13)14/h4-8H,3H2,1-2H3,(H,13,14)/b9-7+.
What are the key properties of (E)-3-(3-ethylsulfonylphenyl)but-2-enoic acid?
(E)-3-(3-ethylsulfonylphenyl)but-2-enoic acid has a molecular weight of 254.31 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-ethylsulfonylphenyl)but-2-enoic acid is sourced from PubChem (CID 83957450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).