2-methylprop-2-enyl prop-2-ene-1-sulfonate

C7H12O3S — CID 11148038

IUPAC2-methylprop-2-enyl prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)OCC(=C)C
InChIInChI=1S/C7H12O3S/c1-4-5-11(8,9)10-6-7(2)3/h4H,1-2,5-6H2,3H3
InChIKeyHUWNJFOCJQDKFR-UHFFFAOYSA-N
MW176.24 g/mol
LogP1.09
Rot. Bonds5

About 2-methylprop-2-enyl prop-2-ene-1-sulfonate

2-methylprop-2-enyl prop-2-ene-1-sulfonate (PubChem CID 11148038) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 2-methylprop-2-enyl prop-2-ene-1-sulfonate.

Molecular Properties

Compound Name2-methylprop-2-enyl prop-2-ene-1-sulfonate
PubChem CID11148038
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name2-methylprop-2-enyl prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)OCC(=C)C
InChIInChI=1S/C7H12O3S/c1-4-5-11(8,9)10-6-7(2)3/h4H,1-2,5-6H2,3H3
InChIKeyHUWNJFOCJQDKFR-UHFFFAOYSA-N
XLogP1.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 51.09
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl prop-2-ene-1-sulfonate?
The IUPAC name of 2-methylprop-2-enyl prop-2-ene-1-sulfonate (CID 11148038) is 2-methylprop-2-enyl prop-2-ene-1-sulfonate.
What is the SMILES notation for 2-methylprop-2-enyl prop-2-ene-1-sulfonate?
The canonical SMILES for 2-methylprop-2-enyl prop-2-ene-1-sulfonate is C=CCS(=O)(=O)OCC(=C)C.
What is the InChIKey of 2-methylprop-2-enyl prop-2-ene-1-sulfonate?
The InChIKey is HUWNJFOCJQDKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-4-5-11(8,9)10-6-7(2)3/h4H,1-2,5-6H2,3H3.
What are the key properties of 2-methylprop-2-enyl prop-2-ene-1-sulfonate?
2-methylprop-2-enyl prop-2-ene-1-sulfonate has a molecular weight of 176.24 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl prop-2-ene-1-sulfonate is sourced from PubChem (CID 11148038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).