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

C11H12O4S — CID 83957430

IUPAC(E)-3-(3-methylsulfonylphenyl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C11H12O4S/c1-8(6-11(12)13)9-4-3-5-10(7-9)16(2,14)15/h3-7H,1-2H3,(H,12,13)/b8-6+
InChIKeyUBCXQHMQJDHIDM-SOFGYWHQSA-N
MW240.28 g/mol
LogP1.58
Rot. Bonds3

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

(E)-3-(3-methylsulfonylphenyl)but-2-enoic acid (PubChem CID 83957430) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is (E)-3-(3-methylsulfonylphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-methylsulfonylphenyl)but-2-enoic acid
PubChem CID83957430
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Name(E)-3-(3-methylsulfonylphenyl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C11H12O4S/c1-8(6-11(12)13)9-4-3-5-10(7-9)16(2,14)15/h3-7H,1-2H3,(H,12,13)/b8-6+
InChIKeyUBCXQHMQJDHIDM-SOFGYWHQSA-N
XLogP1.58
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(3-methylsulfonylphenyl)but-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

Related Compounds

(E)-3-(3-ethylsulfonylphenyl)but-2-enoic acid
CID 83957450
(3-methylsulfonylbenzoyl)azanium
CID 163693398
N-hydroxy-3-methylsulfonylbenzamide
CID 24692724
methyl 3-methylsulfonylbenzoate
CID 6432252
N-bromo-3-methylsulfonylbenzamide
CID 174925666
3-methylsulfonyl-N,N-bis(prop-2-enyl)benzamide
CID 78784574
1-(3-methylsulfonylphenyl)butan-1-one
CID 83957439
(3E,5Z)-6-methylsulfanyl-6-(3-methylsulfonylphenyl)hexa-3,5-dien-2-one
CID 143385446
3-(4-sulfamoylphenyl)but-2-enoic acid
CID 67877813
2-[methyl-(3-methylsulfonylbenzoyl)amino]acetic acid
CID 16777539
(E)-3-(3-pyridin-2-ylphenyl)but-2-enoic acid
CID 82544253
(2,3-difluorophenyl)-(3-methylsulfonylphenyl)methanone
CID 114973502

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methylsulfonylphenyl)but-2-enoic acid?
The IUPAC name of (E)-3-(3-methylsulfonylphenyl)but-2-enoic acid (CID 83957430) is (E)-3-(3-methylsulfonylphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-3-(3-methylsulfonylphenyl)but-2-enoic acid?
The canonical SMILES for (E)-3-(3-methylsulfonylphenyl)but-2-enoic acid is C/C(=C\C(=O)O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of (E)-3-(3-methylsulfonylphenyl)but-2-enoic acid?
The InChIKey is UBCXQHMQJDHIDM-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H12O4S/c1-8(6-11(12)13)9-4-3-5-10(7-9)16(2,14)15/h3-7H,1-2H3,(H,12,13)/b8-6+.
What are the key properties of (E)-3-(3-methylsulfonylphenyl)but-2-enoic acid?
(E)-3-(3-methylsulfonylphenyl)but-2-enoic acid has a molecular weight of 240.28 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methylsulfonylphenyl)but-2-enoic acid is sourced from PubChem (CID 83957430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).