1-hydroxy-1-prop-2-enoxypropane-2-sulfonic acid

C6H12O5S — CID 91002893

IUPAC1-hydroxy-1-prop-2-enoxypropane-2-sulfonic acid
SMILESC=CCOC(O)C(C)S(=O)(=O)O
InChIInChI=1S/C6H12O5S/c1-3-4-11-6(7)5(2)12(8,9)10/h3,5-7H,1,4H2,2H3,(H,8,9,10)
InChIKeyVBPVOTPAHKYOFS-UHFFFAOYSA-N
MW196.22 g/mol
LogP-0.22
Rot. Bonds5

About 1-hydroxy-1-prop-2-enoxypropane-2-sulfonic acid

1-hydroxy-1-prop-2-enoxypropane-2-sulfonic acid (PubChem CID 91002893) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is 1-hydroxy-1-prop-2-enoxypropane-2-sulfonic acid.

Molecular Properties

Compound Name1-hydroxy-1-prop-2-enoxypropane-2-sulfonic acid
PubChem CID91002893
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Name1-hydroxy-1-prop-2-enoxypropane-2-sulfonic acid
SMILESC=CCOC(O)C(C)S(=O)(=O)O
InChIInChI=1S/C6H12O5S/c1-3-4-11-6(7)5(2)12(8,9)10/h3,5-7H,1,4H2,2H3,(H,8,9,10)
InChIKeyVBPVOTPAHKYOFS-UHFFFAOYSA-N
XLogP-0.22
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 1-hydroxy-1-prop-2-enoxypropane-2-sulfonic acid?
The IUPAC name of 1-hydroxy-1-prop-2-enoxypropane-2-sulfonic acid (CID 91002893) is 1-hydroxy-1-prop-2-enoxypropane-2-sulfonic acid.
What is the SMILES notation for 1-hydroxy-1-prop-2-enoxypropane-2-sulfonic acid?
The canonical SMILES for 1-hydroxy-1-prop-2-enoxypropane-2-sulfonic acid is C=CCOC(O)C(C)S(=O)(=O)O.
What is the InChIKey of 1-hydroxy-1-prop-2-enoxypropane-2-sulfonic acid?
The InChIKey is VBPVOTPAHKYOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5S/c1-3-4-11-6(7)5(2)12(8,9)10/h3,5-7H,1,4H2,2H3,(H,8,9,10).
What are the key properties of 1-hydroxy-1-prop-2-enoxypropane-2-sulfonic acid?
1-hydroxy-1-prop-2-enoxypropane-2-sulfonic acid has a molecular weight of 196.22 g/mol, XLogP of -0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-prop-2-enoxypropane-2-sulfonic acid is sourced from PubChem (CID 91002893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).