sodium;pentane-1-sulfonate;hydrate

C5H13NaO4S — CID 23693099

IUPACsodium;pentane-1-sulfonate;hydrate
SMILESCCCCCS(=O)(=O)[O-].O.[Na+]
InChIInChI=1S/C5H12O3S.Na.H2O/c1-2-3-4-5-9(6,7)8;;/h2-5H2,1H3,(H,6,7,8);;1H2/q;+1;/p-1
InChIKeyFPQYXAFKHLSWTI-UHFFFAOYSA-M
MW192.21 g/mol
LogP-3.10
Rot. Bonds4

About sodium;pentane-1-sulfonate;hydrate

sodium;pentane-1-sulfonate;hydrate (PubChem CID 23693099) has the molecular formula C5H13NaO4S and a molecular weight of 192.21 g/mol. Its IUPAC name is sodium;pentane-1-sulfonate;hydrate.

Molecular Properties

Compound Namesodium;pentane-1-sulfonate;hydrate
PubChem CID23693099
Molecular FormulaC5H13NaO4S
Molecular Weight192.21 g/mol
Exact Mass192.04
IUPAC Namesodium;pentane-1-sulfonate;hydrate
SMILESCCCCCS(=O)(=O)[O-].O.[Na+]
InChIInChI=1S/C5H12O3S.Na.H2O/c1-2-3-4-5-9(6,7)8;;/h2-5H2,1H3,(H,6,7,8);;1H2/q;+1;/p-1
InChIKeyFPQYXAFKHLSWTI-UHFFFAOYSA-M
XLogP-3.10
TPSA88.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 5-3.10
H-Bond Donors ≤ 50
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-sulfonate
CID 23665726
disodium;dodecane-1-sulfonate;hydroxide
CID 141290299
CID 21277428
CID 21277428
lithium hexane-1-sulfonate
CID 87141758
cesium hexane-1-sulfonate
CID 141317548
silver pentadecane-1-sulfonate
CID 102573896
silver decane-1-sulfonate
CID 18615614
potassium tridecane-1-sulfonate
CID 23711351
tris(dodecane-1-sulfonate);ytterbium(3+)
CID 100979741
aluminum tris(octadecane-1-sulfonate)
CID 158491370
zinc bis(tetradecane-1-sulfonate)
CID 139716467
tris(heptane-1-sulfonate);lanthanum(3+)
CID 163364171

Frequently Asked Questions

What is the IUPAC name of sodium;pentane-1-sulfonate;hydrate?
The IUPAC name of sodium;pentane-1-sulfonate;hydrate (CID 23693099) is sodium;pentane-1-sulfonate;hydrate.
What is the SMILES notation for sodium;pentane-1-sulfonate;hydrate?
The canonical SMILES for sodium;pentane-1-sulfonate;hydrate is CCCCCS(=O)(=O)[O-].O.[Na+].
What is the InChIKey of sodium;pentane-1-sulfonate;hydrate?
The InChIKey is FPQYXAFKHLSWTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12O3S.Na.H2O/c1-2-3-4-5-9(6,7)8;;/h2-5H2,1H3,(H,6,7,8);;1H2/q;+1;/p-1.
What are the key properties of sodium;pentane-1-sulfonate;hydrate?
sodium;pentane-1-sulfonate;hydrate has a molecular weight of 192.21 g/mol, XLogP of -3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;pentane-1-sulfonate;hydrate is sourced from PubChem (CID 23693099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).