sodium;hydride;8-methoxy-8-oxooctane-1-sulfonic acid

C9H19NaO5S — CID 173039540

IUPACsodium;hydride;8-methoxy-8-oxooctane-1-sulfonic acid
SMILESCOC(=O)CCCCCCCS(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C9H18O5S.Na.H/c1-14-9(10)7-5-3-2-4-6-8-15(11,12)13;;/h2-8H2,1H3,(H,11,12,13);;/q;+1;-1
InChIKeyMAQDDPHPWUWSKY-UHFFFAOYSA-N
MW262.30 g/mol
LogP-1.50
Rot. Bonds8

About sodium;hydride;8-methoxy-8-oxooctane-1-sulfonic acid

sodium;hydride;8-methoxy-8-oxooctane-1-sulfonic acid (PubChem CID 173039540) has the molecular formula C9H19NaO5S and a molecular weight of 262.30 g/mol. Its IUPAC name is sodium;hydride;8-methoxy-8-oxooctane-1-sulfonic acid.

Molecular Properties

Compound Namesodium;hydride;8-methoxy-8-oxooctane-1-sulfonic acid
PubChem CID173039540
Molecular FormulaC9H19NaO5S
Molecular Weight262.30 g/mol
Exact Mass262.09
IUPAC Namesodium;hydride;8-methoxy-8-oxooctane-1-sulfonic acid
SMILESCOC(=O)CCCCCCCS(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C9H18O5S.Na.H/c1-14-9(10)7-5-3-2-4-6-8-15(11,12)13;;/h2-8H2,1H3,(H,11,12,13);;/q;+1;-1
InChIKeyMAQDDPHPWUWSKY-UHFFFAOYSA-N
XLogP-1.50
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 5-1.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
5-methoxy-5-oxopentane-1-sulfonate
CID 161357442
sodium;hydride;octadecane-1,18-disulfonic acid
CID 174554044
sodium;decane-1,10-disulfonic acid;hydride
CID 173097800
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl hexanedioate;stannane
CID 173290076
dimethyl 9-oxooctadecanedioate
CID 544455
dimethyl hexanedioate;molecular hydrogen
CID 173272620
potassium;hydride;methyl octadecanoate
CID 175153010
strontium;hexane-1,6-disulfonic acid;hydride
CID 173065455

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;8-methoxy-8-oxooctane-1-sulfonic acid?
The IUPAC name of sodium;hydride;8-methoxy-8-oxooctane-1-sulfonic acid (CID 173039540) is sodium;hydride;8-methoxy-8-oxooctane-1-sulfonic acid.
What is the SMILES notation for sodium;hydride;8-methoxy-8-oxooctane-1-sulfonic acid?
The canonical SMILES for sodium;hydride;8-methoxy-8-oxooctane-1-sulfonic acid is COC(=O)CCCCCCCS(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;8-methoxy-8-oxooctane-1-sulfonic acid?
The InChIKey is MAQDDPHPWUWSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O5S.Na.H/c1-14-9(10)7-5-3-2-4-6-8-15(11,12)13;;/h2-8H2,1H3,(H,11,12,13);;/q;+1;-1.
What are the key properties of sodium;hydride;8-methoxy-8-oxooctane-1-sulfonic acid?
sodium;hydride;8-methoxy-8-oxooctane-1-sulfonic acid has a molecular weight of 262.30 g/mol, XLogP of -1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;8-methoxy-8-oxooctane-1-sulfonic acid is sourced from PubChem (CID 173039540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).