2-[(4-methoxyphenyl)sulfonylmethyl]prop-2-enoic acid

C11H12O5S — CID 18459278

IUPAC2-[(4-methoxyphenyl)sulfonylmethyl]prop-2-enoic acid
SMILESC=C(CS(=O)(=O)c1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C11H12O5S/c1-8(11(12)13)7-17(14,15)10-5-3-9(16-2)4-6-10/h3-6H,1,7H2,2H3,(H,12,13)
InChIKeyPGRNHIDALQBIKT-UHFFFAOYSA-N
MW256.28 g/mol
LogP1.11
Rot. Bonds5

About 2-[(4-methoxyphenyl)sulfonylmethyl]prop-2-enoic acid

2-[(4-methoxyphenyl)sulfonylmethyl]prop-2-enoic acid (PubChem CID 18459278) has the molecular formula C11H12O5S and a molecular weight of 256.28 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)sulfonylmethyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)sulfonylmethyl]prop-2-enoic acid
PubChem CID18459278
Molecular FormulaC11H12O5S
Molecular Weight256.28 g/mol
Exact Mass256.04
IUPAC Name2-[(4-methoxyphenyl)sulfonylmethyl]prop-2-enoic acid
SMILESC=C(CS(=O)(=O)c1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C11H12O5S/c1-8(11(12)13)7-17(14,15)10-5-3-9(16-2)4-6-10/h3-6H,1,7H2,2H3,(H,12,13)
InChIKeyPGRNHIDALQBIKT-UHFFFAOYSA-N
XLogP1.11
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4-methoxyphenyl)sulfonylmethyl]prop-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

2-(benzenesulfonylmethyl)prop-2-enoic acid
CID 14296318
2-(4-methoxyphenyl)sulfonyl-1-phenylethanone
CID 10334404
2-(4-methoxyphenyl)sulfonyl-N-methylacetamide
CID 47218302
1-cyclopropyl-2-(4-methoxyphenyl)sulfonylethanone
CID 64642343
2-(4-methoxyphenyl)sulfonyl-N-phenylacetamide
CID 15451751
(2R)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanoic acid
CID 28753247
2-(4-methoxyphenyl)sulfonyl-N,N-bis(2-methylpropyl)acetamide
CID 86992855
1-[2-(benzenesulfonylmethyl)prop-2-enoxymethyl]-4-methoxybenzene
CID 10592693
1-[3-(4-methoxyphenyl)sulfonylprop-1-en-2-yl]-2-nitrobenzene
CID 139095452
2-[4-[4-(carboxymethylsulfonyl)phenoxy]phenyl]sulfonylacetic acid
CID 656313
2-(4-chlorophenyl)sulfonyl-N-(4-methoxyphenyl)acetamide
CID 27449078
2-[2-[(4-methoxyphenyl)sulfonylmethylamino]ethoxy]acetic acid
CID 66703328

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)sulfonylmethyl]prop-2-enoic acid?
The IUPAC name of 2-[(4-methoxyphenyl)sulfonylmethyl]prop-2-enoic acid (CID 18459278) is 2-[(4-methoxyphenyl)sulfonylmethyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)sulfonylmethyl]prop-2-enoic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)sulfonylmethyl]prop-2-enoic acid is C=C(CS(=O)(=O)c1ccc(OC)cc1)C(=O)O.
What is the InChIKey of 2-[(4-methoxyphenyl)sulfonylmethyl]prop-2-enoic acid?
The InChIKey is PGRNHIDALQBIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5S/c1-8(11(12)13)7-17(14,15)10-5-3-9(16-2)4-6-10/h3-6H,1,7H2,2H3,(H,12,13).
What are the key properties of 2-[(4-methoxyphenyl)sulfonylmethyl]prop-2-enoic acid?
2-[(4-methoxyphenyl)sulfonylmethyl]prop-2-enoic acid has a molecular weight of 256.28 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)sulfonylmethyl]prop-2-enoic acid is sourced from PubChem (CID 18459278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).