prop-1-enyl 3-hydroxypropane-1-sulfonate

C6H12O4S — CID 141302391

IUPACprop-1-enyl 3-hydroxypropane-1-sulfonate
SMILESCC=COS(=O)(=O)CCCO
InChIInChI=1S/C6H12O4S/c1-2-5-10-11(8,9)6-3-4-7/h2,5,7H,3-4,6H2,1H3
InChIKeyUHCBUWOMZANPJA-UHFFFAOYSA-N
MW180.22 g/mol
LogP0.25
Rot. Bonds5

About prop-1-enyl 3-hydroxypropane-1-sulfonate

prop-1-enyl 3-hydroxypropane-1-sulfonate (PubChem CID 141302391) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is prop-1-enyl 3-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Nameprop-1-enyl 3-hydroxypropane-1-sulfonate
PubChem CID141302391
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Nameprop-1-enyl 3-hydroxypropane-1-sulfonate
SMILESCC=COS(=O)(=O)CCCO
InChIInChI=1S/C6H12O4S/c1-2-5-10-11(8,9)6-3-4-7/h2,5,7H,3-4,6H2,1H3
InChIKeyUHCBUWOMZANPJA-UHFFFAOYSA-N
XLogP0.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-1-enyl 3-hydroxypropane-1-sulfonate?
The IUPAC name of prop-1-enyl 3-hydroxypropane-1-sulfonate (CID 141302391) is prop-1-enyl 3-hydroxypropane-1-sulfonate.
What is the SMILES notation for prop-1-enyl 3-hydroxypropane-1-sulfonate?
The canonical SMILES for prop-1-enyl 3-hydroxypropane-1-sulfonate is CC=COS(=O)(=O)CCCO.
What is the InChIKey of prop-1-enyl 3-hydroxypropane-1-sulfonate?
The InChIKey is UHCBUWOMZANPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-2-5-10-11(8,9)6-3-4-7/h2,5,7H,3-4,6H2,1H3.
What are the key properties of prop-1-enyl 3-hydroxypropane-1-sulfonate?
prop-1-enyl 3-hydroxypropane-1-sulfonate has a molecular weight of 180.22 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-enyl 3-hydroxypropane-1-sulfonate is sourced from PubChem (CID 141302391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).