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'}

Analyze 1-hydroxy-1-prop-2-enoxypropane-2-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-1-prop-2-enoxybutane-1-sulfonic acid
CID 174367736
hydroxy-methyl-bis(prop-2-enoxy)phosphanium
CID 174720559
sodium;hydride;2-hydroxy-3-prop-2-enoxybutane-1-sulfonic acid
CID 174494708
dimethyl-bis(1-prop-2-enoxyethyl)azanium
CID 87092032
3-(1-ethoxyethoxy)prop-1-ene;sulfuryl difluoride
CID 161465495
3-prop-2-enoxybutane-1,2-diol
CID 14859753
3-bromoprop-1-ene;propan-2-ol;2-prop-2-enoxypropane;uranium
CID 161486686
3-methyl-2-prop-2-enoxybutanoic acid
CID 43128752
methane;3-prop-2-enoxyprop-1-ene;sulfuric acid
CID 87964358
3-prop-2-enoxypentane-1,2,4,5-tetrol
CID 142590945
(2-hydroxy-1-prop-2-enoxypropyl) prop-2-enoate
CID 174425123
sodium 3-hydroxy-3-prop-2-enoxypropane-1-sulfonate
CID 87510580

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).