sodium;acetonitrile;hydride;pentane-1-sulfonic acid

C7H16NNaO3S — CID 174894777

IUPACsodium;acetonitrile;hydride;pentane-1-sulfonic acid
SMILESCC#N.CCCCCS(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C5H12O3S.C2H3N.Na.H/c1-2-3-4-5-9(6,7)8;1-2-3;;/h2-5H2,1H3,(H,6,7,8);1H3;;/q;;+1;-1
InChIKeyWNXHEDHPVREGLW-UHFFFAOYSA-N
MW217.27 g/mol
LogP-1.29
Rot. Bonds4

About sodium;acetonitrile;hydride;pentane-1-sulfonic acid

sodium;acetonitrile;hydride;pentane-1-sulfonic acid (PubChem CID 174894777) has the molecular formula C7H16NNaO3S and a molecular weight of 217.27 g/mol. Its IUPAC name is sodium;acetonitrile;hydride;pentane-1-sulfonic acid.

Molecular Properties

Compound Namesodium;acetonitrile;hydride;pentane-1-sulfonic acid
PubChem CID174894777
Molecular FormulaC7H16NNaO3S
Molecular Weight217.27 g/mol
Exact Mass217.07
IUPAC Namesodium;acetonitrile;hydride;pentane-1-sulfonic acid
SMILESCC#N.CCCCCS(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C5H12O3S.C2H3N.Na.H/c1-2-3-4-5-9(6,7)8;1-2-3;;/h2-5H2,1H3,(H,6,7,8);1H3;;/q;;+1;-1
InChIKeyWNXHEDHPVREGLW-UHFFFAOYSA-N
XLogP-1.29
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 5-1.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

sodium;dodecane-1-sulfonic acid;hydride;hydrochloride
CID 175497473
magnesium;hydride;pentane-1-sulfonic acid
CID 174919972
magnesium;hydride;triacontane-1-sulfonic acid
CID 173018039
potassium;hexane-1-sulfonic acid;hydride
CID 173172538
magnesium;dodecane-1-sulfonic acid;hydride
CID 173017577
gold;pentane-1-sulfonic acid
CID 174800543
decane-1-sulfonic acid
CID 157391186
azanium octadecane-1-sulfonic acid
CID 20560144
decane-1-sulfonic acid;silver
CID 72587294
azane;octadecane-1-sulfonic acid
CID 173437409
methanamine;pentane-1-sulfonic acid
CID 87578509
copper;dodecane-1-sulfonic acid
CID 87837218

Frequently Asked Questions

What is the IUPAC name of sodium;acetonitrile;hydride;pentane-1-sulfonic acid?
The IUPAC name of sodium;acetonitrile;hydride;pentane-1-sulfonic acid (CID 174894777) is sodium;acetonitrile;hydride;pentane-1-sulfonic acid.
What is the SMILES notation for sodium;acetonitrile;hydride;pentane-1-sulfonic acid?
The canonical SMILES for sodium;acetonitrile;hydride;pentane-1-sulfonic acid is CC#N.CCCCCS(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;acetonitrile;hydride;pentane-1-sulfonic acid?
The InChIKey is WNXHEDHPVREGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3S.C2H3N.Na.H/c1-2-3-4-5-9(6,7)8;1-2-3;;/h2-5H2,1H3,(H,6,7,8);1H3;;/q;;+1;-1.
What are the key properties of sodium;acetonitrile;hydride;pentane-1-sulfonic acid?
sodium;acetonitrile;hydride;pentane-1-sulfonic acid has a molecular weight of 217.27 g/mol, XLogP of -1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;acetonitrile;hydride;pentane-1-sulfonic acid is sourced from PubChem (CID 174894777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).