sodium;hydride;prop-2-enoxy 2-hydroxybutane-1-sulfonate

C7H15NaO5S — CID 175563349

IUPACsodium;hydride;prop-2-enoxy 2-hydroxybutane-1-sulfonate
SMILESC=CCOOS(=O)(=O)CC(O)CC.[H-].[Na+]
InChIInChI=1S/C7H14O5S.Na.H/c1-3-5-11-12-13(9,10)6-7(8)4-2;;/h3,7-8H,1,4-6H2,2H3;;/q;+1;-1
InChIKeyKWHONIIVPFTUBJ-UHFFFAOYSA-N
MW234.25 g/mol
LogP-2.66
Rot. Bonds7

About sodium;hydride;prop-2-enoxy 2-hydroxybutane-1-sulfonate

sodium;hydride;prop-2-enoxy 2-hydroxybutane-1-sulfonate (PubChem CID 175563349) has the molecular formula C7H15NaO5S and a molecular weight of 234.25 g/mol. Its IUPAC name is sodium;hydride;prop-2-enoxy 2-hydroxybutane-1-sulfonate.

Molecular Properties

Compound Namesodium;hydride;prop-2-enoxy 2-hydroxybutane-1-sulfonate
PubChem CID175563349
Molecular FormulaC7H15NaO5S
Molecular Weight234.25 g/mol
Exact Mass234.05
IUPAC Namesodium;hydride;prop-2-enoxy 2-hydroxybutane-1-sulfonate
SMILESC=CCOOS(=O)(=O)CC(O)CC.[H-].[Na+]
InChIInChI=1S/C7H14O5S.Na.H/c1-3-5-11-12-13(9,10)6-7(8)4-2;;/h3,7-8H,1,4-6H2,2H3;;/q;+1;-1
InChIKeyKWHONIIVPFTUBJ-UHFFFAOYSA-N
XLogP-2.66
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-2.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;prop-2-enoxy 2-hydroxybutane-1-sulfonate?
The IUPAC name of sodium;hydride;prop-2-enoxy 2-hydroxybutane-1-sulfonate (CID 175563349) is sodium;hydride;prop-2-enoxy 2-hydroxybutane-1-sulfonate.
What is the SMILES notation for sodium;hydride;prop-2-enoxy 2-hydroxybutane-1-sulfonate?
The canonical SMILES for sodium;hydride;prop-2-enoxy 2-hydroxybutane-1-sulfonate is C=CCOOS(=O)(=O)CC(O)CC.[H-].[Na+].
What is the InChIKey of sodium;hydride;prop-2-enoxy 2-hydroxybutane-1-sulfonate?
The InChIKey is KWHONIIVPFTUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O5S.Na.H/c1-3-5-11-12-13(9,10)6-7(8)4-2;;/h3,7-8H,1,4-6H2,2H3;;/q;+1;-1.
What are the key properties of sodium;hydride;prop-2-enoxy 2-hydroxybutane-1-sulfonate?
sodium;hydride;prop-2-enoxy 2-hydroxybutane-1-sulfonate has a molecular weight of 234.25 g/mol, XLogP of -2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;prop-2-enoxy 2-hydroxybutane-1-sulfonate is sourced from PubChem (CID 175563349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).