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

C6H12O5S — CID 173141894

IUPACprop-1-enoxy 2-hydroxypropane-1-sulfonate
SMILESCC=COOS(=O)(=O)CC(C)O
InChIInChI=1S/C6H12O5S/c1-3-4-10-11-12(8,9)5-6(2)7/h3-4,6-7H,5H2,1-2H3
InChIKeyNKIOIJGPGQPLJX-UHFFFAOYSA-N
MW196.22 g/mol
LogP0.18
Rot. Bonds5

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

prop-1-enoxy 2-hydroxypropane-1-sulfonate (PubChem CID 173141894) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is prop-1-enoxy 2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Nameprop-1-enoxy 2-hydroxypropane-1-sulfonate
PubChem CID173141894
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Nameprop-1-enoxy 2-hydroxypropane-1-sulfonate
SMILESCC=COOS(=O)(=O)CC(C)O
InChIInChI=1S/C6H12O5S/c1-3-4-10-11-12(8,9)5-6(2)7/h3-4,6-7H,5H2,1-2H3
InChIKeyNKIOIJGPGQPLJX-UHFFFAOYSA-N
XLogP0.18
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-1-enoxy 2-hydroxypropane-1-sulfonate?
The IUPAC name of prop-1-enoxy 2-hydroxypropane-1-sulfonate (CID 173141894) is prop-1-enoxy 2-hydroxypropane-1-sulfonate.
What is the SMILES notation for prop-1-enoxy 2-hydroxypropane-1-sulfonate?
The canonical SMILES for prop-1-enoxy 2-hydroxypropane-1-sulfonate is CC=COOS(=O)(=O)CC(C)O.
What is the InChIKey of prop-1-enoxy 2-hydroxypropane-1-sulfonate?
The InChIKey is NKIOIJGPGQPLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5S/c1-3-4-10-11-12(8,9)5-6(2)7/h3-4,6-7H,5H2,1-2H3.
What are the key properties of prop-1-enoxy 2-hydroxypropane-1-sulfonate?
prop-1-enoxy 2-hydroxypropane-1-sulfonate has a molecular weight of 196.22 g/mol, XLogP of 0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-enoxy 2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 173141894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).