sodium 1-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonate

C10H19NaO7S — CID 59969154

IUPACsodium 1-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonate
SMILESC=CCOCC(O)COOCC(CC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H20O7S.Na/c1-3-5-15-6-9(11)7-16-17-8-10(4-2)18(12,13)14;/h3,9-11H,1,4-8H2,2H3,(H,12,13,14);/q;+1/p-1
InChIKeyNVMOZWQOOIRRGO-UHFFFAOYSA-M
MW306.31 g/mol
LogP-3.17
Rot. Bonds11

About sodium 1-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonate

sodium 1-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonate (PubChem CID 59969154) has the molecular formula C10H19NaO7S and a molecular weight of 306.31 g/mol. Its IUPAC name is sodium 1-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonate.

Molecular Properties

Compound Namesodium 1-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonate
PubChem CID59969154
Molecular FormulaC10H19NaO7S
Molecular Weight306.31 g/mol
Exact Mass306.07
IUPAC Namesodium 1-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonate
SMILESC=CCOCC(O)COOCC(CC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H20O7S.Na/c1-3-5-15-6-9(11)7-16-17-8-10(4-2)18(12,13)14;/h3,9-11H,1,4-8H2,2H3,(H,12,13,14);/q;+1/p-1
InChIKeyNVMOZWQOOIRRGO-UHFFFAOYSA-M
XLogP-3.17
TPSA105.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 5-3.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 sodium 1-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 1-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonate?
The IUPAC name of sodium 1-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonate (CID 59969154) is sodium 1-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonate.
What is the SMILES notation for sodium 1-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonate?
The canonical SMILES for sodium 1-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonate is C=CCOCC(O)COOCC(CC)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonate?
The InChIKey is NVMOZWQOOIRRGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20O7S.Na/c1-3-5-15-6-9(11)7-16-17-8-10(4-2)18(12,13)14;/h3,9-11H,1,4-8H2,2H3,(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium 1-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonate?
sodium 1-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonate has a molecular weight of 306.31 g/mol, XLogP of -3.17, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonate is sourced from PubChem (CID 59969154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).