prop-2-enyl 3-hydroxypropane-1-sulfonate

C6H12O4S — CID 22025796

IUPACprop-2-enyl 3-hydroxypropane-1-sulfonate
SMILESC=CCOS(=O)(=O)CCCO
InChIInChI=1S/C6H12O4S/c1-2-5-10-11(8,9)6-3-4-7/h2,7H,1,3-6H2
InChIKeyAHEYEBPNDJWYDA-UHFFFAOYSA-N
MW180.22 g/mol
LogP-0.10
Rot. Bonds6

About prop-2-enyl 3-hydroxypropane-1-sulfonate

prop-2-enyl 3-hydroxypropane-1-sulfonate (PubChem CID 22025796) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is prop-2-enyl 3-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Nameprop-2-enyl 3-hydroxypropane-1-sulfonate
PubChem CID22025796
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Nameprop-2-enyl 3-hydroxypropane-1-sulfonate
SMILESC=CCOS(=O)(=O)CCCO
InChIInChI=1S/C6H12O4S/c1-2-5-10-11(8,9)6-3-4-7/h2,7H,1,3-6H2
InChIKeyAHEYEBPNDJWYDA-UHFFFAOYSA-N
XLogP-0.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-hydroxypropane-1-sulfonate?
The IUPAC name of prop-2-enyl 3-hydroxypropane-1-sulfonate (CID 22025796) is prop-2-enyl 3-hydroxypropane-1-sulfonate.
What is the SMILES notation for prop-2-enyl 3-hydroxypropane-1-sulfonate?
The canonical SMILES for prop-2-enyl 3-hydroxypropane-1-sulfonate is C=CCOS(=O)(=O)CCCO.
What is the InChIKey of prop-2-enyl 3-hydroxypropane-1-sulfonate?
The InChIKey is AHEYEBPNDJWYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-2-5-10-11(8,9)6-3-4-7/h2,7H,1,3-6H2.
What are the key properties of prop-2-enyl 3-hydroxypropane-1-sulfonate?
prop-2-enyl 3-hydroxypropane-1-sulfonate has a molecular weight of 180.22 g/mol, XLogP of -0.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-hydroxypropane-1-sulfonate is sourced from PubChem (CID 22025796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).