2,2-dimethyl-3-oxopent-4-ene-1-sulfonic acid

C7H12O4S — CID 18324556

IUPAC2,2-dimethyl-3-oxopent-4-ene-1-sulfonic acid
SMILESC=CC(=O)C(C)(C)CS(=O)(=O)O
InChIInChI=1S/C7H12O4S/c1-4-6(8)7(2,3)5-12(9,10)11/h4H,1,5H2,2-3H3,(H,9,10,11)
InChIKeyPWDRWKOQZXJKFA-UHFFFAOYSA-N
MW192.24 g/mol
LogP0.66
Rot. Bonds4

About 2,2-dimethyl-3-oxopent-4-ene-1-sulfonic acid

2,2-dimethyl-3-oxopent-4-ene-1-sulfonic acid (PubChem CID 18324556) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxopent-4-ene-1-sulfonic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-oxopent-4-ene-1-sulfonic acid
PubChem CID18324556
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Name2,2-dimethyl-3-oxopent-4-ene-1-sulfonic acid
SMILESC=CC(=O)C(C)(C)CS(=O)(=O)O
InChIInChI=1S/C7H12O4S/c1-4-6(8)7(2,3)5-12(9,10)11/h4H,1,5H2,2-3H3,(H,9,10,11)
InChIKeyPWDRWKOQZXJKFA-UHFFFAOYSA-N
XLogP0.66
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 50.66
H-Bond Donors ≤ 51
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 2,2-dimethyl-3-oxopent-4-ene-1-sulfonic 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 2,2-dimethyl-3-oxopent-4-ene-1-sulfonic acid?
The IUPAC name of 2,2-dimethyl-3-oxopent-4-ene-1-sulfonic acid (CID 18324556) is 2,2-dimethyl-3-oxopent-4-ene-1-sulfonic acid.
What is the SMILES notation for 2,2-dimethyl-3-oxopent-4-ene-1-sulfonic acid?
The canonical SMILES for 2,2-dimethyl-3-oxopent-4-ene-1-sulfonic acid is C=CC(=O)C(C)(C)CS(=O)(=O)O.
What is the InChIKey of 2,2-dimethyl-3-oxopent-4-ene-1-sulfonic acid?
The InChIKey is PWDRWKOQZXJKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-4-6(8)7(2,3)5-12(9,10)11/h4H,1,5H2,2-3H3,(H,9,10,11).
What are the key properties of 2,2-dimethyl-3-oxopent-4-ene-1-sulfonic acid?
2,2-dimethyl-3-oxopent-4-ene-1-sulfonic acid has a molecular weight of 192.24 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-oxopent-4-ene-1-sulfonic acid is sourced from PubChem (CID 18324556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).