prop-2-enoxy 3-hydroxypropane-1-sulfonate

C6H12O5S — CID 87131397

IUPACprop-2-enoxy 3-hydroxypropane-1-sulfonate
SMILESC=CCOOS(=O)(=O)CCCO
InChIInChI=1S/C6H12O5S/c1-2-5-10-11-12(8,9)6-3-4-7/h2,7H,1,3-6H2
InChIKeyPEYDXFUVEMJGDH-UHFFFAOYSA-N
MW196.22 g/mol
LogP-0.17
Rot. Bonds7

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

prop-2-enoxy 3-hydroxypropane-1-sulfonate (PubChem CID 87131397) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is prop-2-enoxy 3-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Nameprop-2-enoxy 3-hydroxypropane-1-sulfonate
PubChem CID87131397
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Nameprop-2-enoxy 3-hydroxypropane-1-sulfonate
SMILESC=CCOOS(=O)(=O)CCCO
InChIInChI=1S/C6H12O5S/c1-2-5-10-11-12(8,9)6-3-4-7/h2,7H,1,3-6H2
InChIKeyPEYDXFUVEMJGDH-UHFFFAOYSA-N
XLogP-0.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enoxy 3-hydroxypropane-1-sulfonate?
The IUPAC name of prop-2-enoxy 3-hydroxypropane-1-sulfonate (CID 87131397) is prop-2-enoxy 3-hydroxypropane-1-sulfonate.
What is the SMILES notation for prop-2-enoxy 3-hydroxypropane-1-sulfonate?
The canonical SMILES for prop-2-enoxy 3-hydroxypropane-1-sulfonate is C=CCOOS(=O)(=O)CCCO.
What is the InChIKey of prop-2-enoxy 3-hydroxypropane-1-sulfonate?
The InChIKey is PEYDXFUVEMJGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5S/c1-2-5-10-11-12(8,9)6-3-4-7/h2,7H,1,3-6H2.
What are the key properties of prop-2-enoxy 3-hydroxypropane-1-sulfonate?
prop-2-enoxy 3-hydroxypropane-1-sulfonate has a molecular weight of 196.22 g/mol, XLogP of -0.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoxy 3-hydroxypropane-1-sulfonate is sourced from PubChem (CID 87131397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).