(4-methylphenyl)sulfonyl prop-2-enoate

C10H10O4S — CID 54186865

IUPAC(4-methylphenyl)sulfonyl prop-2-enoate
SMILESC=CC(=O)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C10H10O4S/c1-3-10(11)14-15(12,13)9-6-4-8(2)5-7-9/h3-7H,1H2,2H3
InChIKeyPFRVCHJCEOKFKK-UHFFFAOYSA-N
MW226.25 g/mol
LogP1.41
Rot. Bonds3

About (4-methylphenyl)sulfonyl prop-2-enoate

(4-methylphenyl)sulfonyl prop-2-enoate (PubChem CID 54186865) has the molecular formula C10H10O4S and a molecular weight of 226.25 g/mol. Its IUPAC name is (4-methylphenyl)sulfonyl prop-2-enoate.

Molecular Properties

Compound Name(4-methylphenyl)sulfonyl prop-2-enoate
PubChem CID54186865
Molecular FormulaC10H10O4S
Molecular Weight226.25 g/mol
Exact Mass226.03
IUPAC Name(4-methylphenyl)sulfonyl prop-2-enoate
SMILESC=CC(=O)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C10H10O4S/c1-3-10(11)14-15(12,13)9-6-4-8(2)5-7-9/h3-7H,1H2,2H3
InChIKeyPFRVCHJCEOKFKK-UHFFFAOYSA-N
XLogP1.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4-methylphenyl)sulfonyl prop-2-enoate 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

CID 172719968
CID 172719968
CID 87702131
CID 87702131
bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate
CID 12943950
(4-methylphenyl)sulfonyl 2-hydroxyacetate
CID 154101157
(4-methylphenyl)sulfonyl 2-bromo-2-methylpropanoate
CID 87356365
1-trimethylsilylethenyl 4-methylbenzenesulfonate
CID 135085885
1-[1-[1-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 175190868
methyl (E)-3-methoxy-2-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 102497085
2-[tributyl-(4-methylphenyl)sulfonyloxy-λ5-phosphanyl]ethyl prop-2-enoate
CID 139768695
ethyl(trimethyl)azanium;(4-methylphenyl)sulfonyl 2-methylprop-2-enoate
CID 88828643
(4-methylphenyl)sulfonyl (2R)-2-aminobutanoate
CID 175192031
2-hydroxyethyl 2-methylprop-2-enoate;2-(4-methylphenyl)sulfonyloxyethyl prop-2-enoate
CID 86759870

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonyl prop-2-enoate?
The IUPAC name of (4-methylphenyl)sulfonyl prop-2-enoate (CID 54186865) is (4-methylphenyl)sulfonyl prop-2-enoate.
What is the SMILES notation for (4-methylphenyl)sulfonyl prop-2-enoate?
The canonical SMILES for (4-methylphenyl)sulfonyl prop-2-enoate is C=CC(=O)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4-methylphenyl)sulfonyl prop-2-enoate?
The InChIKey is PFRVCHJCEOKFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4S/c1-3-10(11)14-15(12,13)9-6-4-8(2)5-7-9/h3-7H,1H2,2H3.
What are the key properties of (4-methylphenyl)sulfonyl prop-2-enoate?
(4-methylphenyl)sulfonyl prop-2-enoate has a molecular weight of 226.25 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfonyl prop-2-enoate is sourced from PubChem (CID 54186865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).