2-hydroxy-3-prop-2-enoxypropane-1-sulfonate

C6H11O5S- — CID 19842676

IUPAC2-hydroxy-3-prop-2-enoxypropane-1-sulfonate
SMILESC=CCOCC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C6H12O5S/c1-2-3-11-4-6(7)5-12(8,9)10/h2,6-7H,1,3-5H2,(H,8,9,10)/p-1
InChIKeyKOQQKLZTINXBAS-UHFFFAOYSA-M
MW195.22 g/mol
LogP-0.90
Rot. Bonds6

About 2-hydroxy-3-prop-2-enoxypropane-1-sulfonate

2-hydroxy-3-prop-2-enoxypropane-1-sulfonate (PubChem CID 19842676) has the molecular formula C6H11O5S- and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-hydroxy-3-prop-2-enoxypropane-1-sulfonate.

Molecular Properties

Compound Name2-hydroxy-3-prop-2-enoxypropane-1-sulfonate
PubChem CID19842676
Molecular FormulaC6H11O5S-
Molecular Weight195.22 g/mol
Exact Mass195.03
IUPAC Name2-hydroxy-3-prop-2-enoxypropane-1-sulfonate
SMILESC=CCOCC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C6H12O5S/c1-2-3-11-4-6(7)5-12(8,9)10/h2,6-7H,1,3-5H2,(H,8,9,10)/p-1
InChIKeyKOQQKLZTINXBAS-UHFFFAOYSA-M
XLogP-0.90
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.90
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-prop-2-enoxypropane-1-sulfonate?
The IUPAC name of 2-hydroxy-3-prop-2-enoxypropane-1-sulfonate (CID 19842676) is 2-hydroxy-3-prop-2-enoxypropane-1-sulfonate.
What is the SMILES notation for 2-hydroxy-3-prop-2-enoxypropane-1-sulfonate?
The canonical SMILES for 2-hydroxy-3-prop-2-enoxypropane-1-sulfonate is C=CCOCC(O)CS(=O)(=O)[O-].
What is the InChIKey of 2-hydroxy-3-prop-2-enoxypropane-1-sulfonate?
The InChIKey is KOQQKLZTINXBAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O5S/c1-2-3-11-4-6(7)5-12(8,9)10/h2,6-7H,1,3-5H2,(H,8,9,10)/p-1.
What are the key properties of 2-hydroxy-3-prop-2-enoxypropane-1-sulfonate?
2-hydroxy-3-prop-2-enoxypropane-1-sulfonate has a molecular weight of 195.22 g/mol, XLogP of -0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-prop-2-enoxypropane-1-sulfonate is sourced from PubChem (CID 19842676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).