sodium;hydride;3-oxohex-5-yne-1-sulfonic acid

C6H9NaO4S — CID 175343541

IUPACsodium;hydride;3-oxohex-5-yne-1-sulfonic acid
SMILESC#CCC(=O)CCS(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C6H8O4S.Na.H/c1-2-3-6(7)4-5-11(8,9)10;;/h1H,3-5H2,(H,8,9,10);;/q;+1;-1
InChIKeyODEJLGJUVCWURO-UHFFFAOYSA-N
MW200.19 g/mol
LogP-3.03
Rot. Bonds4

About sodium;hydride;3-oxohex-5-yne-1-sulfonic acid

sodium;hydride;3-oxohex-5-yne-1-sulfonic acid (PubChem CID 175343541) has the molecular formula C6H9NaO4S and a molecular weight of 200.19 g/mol. Its IUPAC name is sodium;hydride;3-oxohex-5-yne-1-sulfonic acid.

Molecular Properties

Compound Namesodium;hydride;3-oxohex-5-yne-1-sulfonic acid
PubChem CID175343541
Molecular FormulaC6H9NaO4S
Molecular Weight200.19 g/mol
Exact Mass200.01
IUPAC Namesodium;hydride;3-oxohex-5-yne-1-sulfonic acid
SMILESC#CCC(=O)CCS(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C6H8O4S.Na.H/c1-2-3-6(7)4-5-11(8,9)10;;/h1H,3-5H2,(H,8,9,10);;/q;+1;-1
InChIKeyODEJLGJUVCWURO-UHFFFAOYSA-N
XLogP-3.03
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-3.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 158101819
nona-1,8-diyne-4,6-dione
CID 88862196
calcium;ethane-1,2-disulfonic acid;hydride
CID 173073207
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sodium;hydride;2-hydroxyethanesulfonic acid
CID 173006152
sodium;decane-1,10-disulfonic acid;hydride
CID 173097800
propane-1-sulfonic acid;prop-2-yn-1-amine
CID 174672396
hexadec-1-yn-4-one
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disodium;hydride;2-(methylamino)ethanesulfonic acid
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sodium;2-bromoethanesulfonic acid;hydride
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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;3-oxohex-5-yne-1-sulfonic acid?
The IUPAC name of sodium;hydride;3-oxohex-5-yne-1-sulfonic acid (CID 175343541) is sodium;hydride;3-oxohex-5-yne-1-sulfonic acid.
What is the SMILES notation for sodium;hydride;3-oxohex-5-yne-1-sulfonic acid?
The canonical SMILES for sodium;hydride;3-oxohex-5-yne-1-sulfonic acid is C#CCC(=O)CCS(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;3-oxohex-5-yne-1-sulfonic acid?
The InChIKey is ODEJLGJUVCWURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4S.Na.H/c1-2-3-6(7)4-5-11(8,9)10;;/h1H,3-5H2,(H,8,9,10);;/q;+1;-1.
What are the key properties of sodium;hydride;3-oxohex-5-yne-1-sulfonic acid?
sodium;hydride;3-oxohex-5-yne-1-sulfonic acid has a molecular weight of 200.19 g/mol, XLogP of -3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;3-oxohex-5-yne-1-sulfonic acid is sourced from PubChem (CID 175343541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).