methyl 2,4-dimethylpent-3-ene-2-sulfonate

C8H16O3S — CID 88543704

IUPACmethyl 2,4-dimethylpent-3-ene-2-sulfonate
SMILESCOS(=O)(=O)C(C)(C)C=C(C)C
InChIInChI=1S/C8H16O3S/c1-7(2)6-8(3,4)12(9,10)11-5/h6H,1-5H3
InChIKeyHQYMZHGXVFVSIG-UHFFFAOYSA-N
MW192.28 g/mol
LogP1.71
Rot. Bonds3

About methyl 2,4-dimethylpent-3-ene-2-sulfonate

methyl 2,4-dimethylpent-3-ene-2-sulfonate (PubChem CID 88543704) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is methyl 2,4-dimethylpent-3-ene-2-sulfonate.

Molecular Properties

Compound Namemethyl 2,4-dimethylpent-3-ene-2-sulfonate
PubChem CID88543704
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Namemethyl 2,4-dimethylpent-3-ene-2-sulfonate
SMILESCOS(=O)(=O)C(C)(C)C=C(C)C
InChIInChI=1S/C8H16O3S/c1-7(2)6-8(3,4)12(9,10)11-5/h6H,1-5H3
InChIKeyHQYMZHGXVFVSIG-UHFFFAOYSA-N
XLogP1.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2,4-dimethylpent-3-ene-2-sulfonate 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 methyl 2,4-dimethylpent-3-ene-2-sulfonate?
The IUPAC name of methyl 2,4-dimethylpent-3-ene-2-sulfonate (CID 88543704) is methyl 2,4-dimethylpent-3-ene-2-sulfonate.
What is the SMILES notation for methyl 2,4-dimethylpent-3-ene-2-sulfonate?
The canonical SMILES for methyl 2,4-dimethylpent-3-ene-2-sulfonate is COS(=O)(=O)C(C)(C)C=C(C)C.
What is the InChIKey of methyl 2,4-dimethylpent-3-ene-2-sulfonate?
The InChIKey is HQYMZHGXVFVSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-7(2)6-8(3,4)12(9,10)11-5/h6H,1-5H3.
What are the key properties of methyl 2,4-dimethylpent-3-ene-2-sulfonate?
methyl 2,4-dimethylpent-3-ene-2-sulfonate has a molecular weight of 192.28 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethylpent-3-ene-2-sulfonate is sourced from PubChem (CID 88543704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).