prop-2-enyl propane-1-sulfonate

C6H12O3S — CID 22600790

IUPACprop-2-enyl propane-1-sulfonate
SMILESC=CCOS(=O)(=O)CCC
InChIInChI=1S/C6H12O3S/c1-3-5-9-10(7,8)6-4-2/h3H,1,4-6H2,2H3
InChIKeyZHZHRWPSAVUJHH-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.93
Rot. Bonds5

About prop-2-enyl propane-1-sulfonate

prop-2-enyl propane-1-sulfonate (PubChem CID 22600790) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is prop-2-enyl propane-1-sulfonate.

Molecular Properties

Compound Nameprop-2-enyl propane-1-sulfonate
PubChem CID22600790
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Nameprop-2-enyl propane-1-sulfonate
SMILESC=CCOS(=O)(=O)CCC
InChIInChI=1S/C6H12O3S/c1-3-5-9-10(7,8)6-4-2/h3H,1,4-6H2,2H3
InChIKeyZHZHRWPSAVUJHH-UHFFFAOYSA-N
XLogP0.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 50.93
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 prop-2-enyl propane-1-sulfonate?
The IUPAC name of prop-2-enyl propane-1-sulfonate (CID 22600790) is prop-2-enyl propane-1-sulfonate.
What is the SMILES notation for prop-2-enyl propane-1-sulfonate?
The canonical SMILES for prop-2-enyl propane-1-sulfonate is C=CCOS(=O)(=O)CCC.
What is the InChIKey of prop-2-enyl propane-1-sulfonate?
The InChIKey is ZHZHRWPSAVUJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-3-5-9-10(7,8)6-4-2/h3H,1,4-6H2,2H3.
What are the key properties of prop-2-enyl propane-1-sulfonate?
prop-2-enyl propane-1-sulfonate has a molecular weight of 164.23 g/mol, XLogP of 0.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl propane-1-sulfonate is sourced from PubChem (CID 22600790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).