3-ethenyl-4-methylbenzenesulfonic acid;2-methylprop-2-enoic acid

C13H16O5S — CID 88637309

IUPAC3-ethenyl-4-methylbenzenesulfonic acid;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=Cc1cc(S(=O)(=O)O)ccc1C
InChIInChI=1S/C9H10O3S.C4H6O2/c1-3-8-6-9(13(10,11)12)5-4-7(8)2;1-3(2)4(5)6/h3-6H,1H2,2H3,(H,10,11,12);1H2,2H3,(H,5,6)
InChIKeyMBEYEVARXWNTCE-UHFFFAOYSA-N
MW284.33 g/mol
LogP2.53
Rot. Bonds3

About 3-ethenyl-4-methylbenzenesulfonic acid;2-methylprop-2-enoic acid

3-ethenyl-4-methylbenzenesulfonic acid;2-methylprop-2-enoic acid (PubChem CID 88637309) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is 3-ethenyl-4-methylbenzenesulfonic acid;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-ethenyl-4-methylbenzenesulfonic acid;2-methylprop-2-enoic acid
PubChem CID88637309
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name3-ethenyl-4-methylbenzenesulfonic acid;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=Cc1cc(S(=O)(=O)O)ccc1C
InChIInChI=1S/C9H10O3S.C4H6O2/c1-3-8-6-9(13(10,11)12)5-4-7(8)2;1-3(2)4(5)6/h3-6H,1H2,2H3,(H,10,11,12);1H2,2H3,(H,5,6)
InChIKeyMBEYEVARXWNTCE-UHFFFAOYSA-N
XLogP2.53
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-ethenyl-4-methylbenzenesulfonic acid;2-methylprop-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

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-4-methylbenzenesulfonic acid;2-methylprop-2-enoic acid?
The IUPAC name of 3-ethenyl-4-methylbenzenesulfonic acid;2-methylprop-2-enoic acid (CID 88637309) is 3-ethenyl-4-methylbenzenesulfonic acid;2-methylprop-2-enoic acid.
What is the SMILES notation for 3-ethenyl-4-methylbenzenesulfonic acid;2-methylprop-2-enoic acid?
The canonical SMILES for 3-ethenyl-4-methylbenzenesulfonic acid;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=Cc1cc(S(=O)(=O)O)ccc1C.
What is the InChIKey of 3-ethenyl-4-methylbenzenesulfonic acid;2-methylprop-2-enoic acid?
The InChIKey is MBEYEVARXWNTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S.C4H6O2/c1-3-8-6-9(13(10,11)12)5-4-7(8)2;1-3(2)4(5)6/h3-6H,1H2,2H3,(H,10,11,12);1H2,2H3,(H,5,6).
What are the key properties of 3-ethenyl-4-methylbenzenesulfonic acid;2-methylprop-2-enoic acid?
3-ethenyl-4-methylbenzenesulfonic acid;2-methylprop-2-enoic acid has a molecular weight of 284.33 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-4-methylbenzenesulfonic acid;2-methylprop-2-enoic acid is sourced from PubChem (CID 88637309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).