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'}

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Related Compounds

2-hydroxy-3-prop-2-enoxypropane-1-sulfonate
CID 19842676
4-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonic acid
CID 59969160
1-ethoxy-3-prop-2-enoxypropan-2-ol
CID 10953806
bis(2-hydroxy-3-prop-2-enoxypropyl) sulfate
CID 174573548
1-ethoxy-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]propan-2-ol
CID 172513845
(2-hydroxy-3-prop-2-enoxypropyl)-(2-methylbutyl)azanium
CID 20730092
3-hydroxy-4-prop-2-enoxybutane-1-sulfonic acid
CID 102408153
3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]propane-1,2-diol
CID 54120900
sodium;benzenesulfonate;3-prop-2-enoxypropane-1,2-diol
CID 87917141
potassium 2-[bis(2-hydroxy-3-prop-2-enoxypropyl)amino]ethanesulfonate
CID 140600230
1-(dimethylamino)-3-prop-2-enoxypropan-2-ol;hydrochloride
CID 3022344
1-hexadecoxy-3-prop-2-enoxypropan-2-ol
CID 86103577

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).