4-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonic acid

C10H20O7S — CID 59969160

IUPAC4-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonic acid
SMILESC=CCOCC(O)COOCCC(C)S(=O)(=O)O
InChIInChI=1S/C10H20O7S/c1-3-5-15-7-10(11)8-17-16-6-4-9(2)18(12,13)14/h3,9-11H,1,4-8H2,2H3,(H,12,13,14)
InChIKeyFGRCCSQUAXMXFL-UHFFFAOYSA-N
MW284.33 g/mol
LogP0.16
Rot. Bonds11

About 4-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonic acid

4-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonic acid (PubChem CID 59969160) has the molecular formula C10H20O7S and a molecular weight of 284.33 g/mol. Its IUPAC name is 4-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonic acid.

Molecular Properties

Compound Name4-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonic acid
PubChem CID59969160
Molecular FormulaC10H20O7S
Molecular Weight284.33 g/mol
Exact Mass284.09
IUPAC Name4-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonic acid
SMILESC=CCOCC(O)COOCCC(C)S(=O)(=O)O
InChIInChI=1S/C10H20O7S/c1-3-5-15-7-10(11)8-17-16-6-4-9(2)18(12,13)14/h3,9-11H,1,4-8H2,2H3,(H,12,13,14)
InChIKeyFGRCCSQUAXMXFL-UHFFFAOYSA-N
XLogP0.16
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-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

3-hydroxy-4-prop-2-enoxybutane-1-sulfonic acid
CID 102408153
sodium 1-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonate
CID 59969154
bis(2-hydroxy-3-prop-2-enoxypropyl) sulfate
CID 174573548
1-ethoxy-3-prop-2-enoxypropan-2-ol
CID 10953806
1-ethoxy-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]propan-2-ol
CID 172513845
2-hydroxy-3-prop-2-enoxypropane-1-sulfonate
CID 19842676
CID 154701098
CID 154701098
3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]propane-1,2-diol
CID 54120900
1-prop-2-enoxyhex-5-en-2-ol
CID 12963723
1-(dimethylamino)-3-prop-2-enoxypropan-2-ol;hydrochloride
CID 3022344
2-methylpropyl 2-prop-2-enoxyethanesulfonate
CID 140861865
1-hexadecoxy-3-prop-2-enoxypropan-2-ol
CID 86103577

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonic acid?
The IUPAC name of 4-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonic acid (CID 59969160) is 4-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonic acid.
What is the SMILES notation for 4-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonic acid?
The canonical SMILES for 4-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonic acid is C=CCOCC(O)COOCCC(C)S(=O)(=O)O.
What is the InChIKey of 4-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonic acid?
The InChIKey is FGRCCSQUAXMXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O7S/c1-3-5-15-7-10(11)8-17-16-6-4-9(2)18(12,13)14/h3,9-11H,1,4-8H2,2H3,(H,12,13,14).
What are the key properties of 4-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonic acid?
4-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonic acid has a molecular weight of 284.33 g/mol, XLogP of 0.16, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonic acid is sourced from PubChem (CID 59969160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).