propyl 2-methylprop-2-ene-1-sulfonate

C7H14O3S — CID 19063512

IUPACpropyl 2-methylprop-2-ene-1-sulfonate
SMILESC=C(C)CS(=O)(=O)OCCC
InChIInChI=1S/C7H14O3S/c1-4-5-10-11(8,9)6-7(2)3/h2,4-6H2,1,3H3
InChIKeyCUIZAUAWNCGNGN-UHFFFAOYSA-N
MW178.25 g/mol
LogP1.32
Rot. Bonds5

About propyl 2-methylprop-2-ene-1-sulfonate

propyl 2-methylprop-2-ene-1-sulfonate (PubChem CID 19063512) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is propyl 2-methylprop-2-ene-1-sulfonate.

Molecular Properties

Compound Namepropyl 2-methylprop-2-ene-1-sulfonate
PubChem CID19063512
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Namepropyl 2-methylprop-2-ene-1-sulfonate
SMILESC=C(C)CS(=O)(=O)OCCC
InChIInChI=1S/C7H14O3S/c1-4-5-10-11(8,9)6-7(2)3/h2,4-6H2,1,3H3
InChIKeyCUIZAUAWNCGNGN-UHFFFAOYSA-N
XLogP1.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 51.32
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 propyl 2-methylprop-2-ene-1-sulfonate?
The IUPAC name of propyl 2-methylprop-2-ene-1-sulfonate (CID 19063512) is propyl 2-methylprop-2-ene-1-sulfonate.
What is the SMILES notation for propyl 2-methylprop-2-ene-1-sulfonate?
The canonical SMILES for propyl 2-methylprop-2-ene-1-sulfonate is C=C(C)CS(=O)(=O)OCCC.
What is the InChIKey of propyl 2-methylprop-2-ene-1-sulfonate?
The InChIKey is CUIZAUAWNCGNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-4-5-10-11(8,9)6-7(2)3/h2,4-6H2,1,3H3.
What are the key properties of propyl 2-methylprop-2-ene-1-sulfonate?
propyl 2-methylprop-2-ene-1-sulfonate has a molecular weight of 178.25 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-methylprop-2-ene-1-sulfonate is sourced from PubChem (CID 19063512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).