sodium;hexane-1-sulfonate;hydrate

C6H15NaO4S — CID 23696962

IUPACsodium;hexane-1-sulfonate;hydrate
SMILESCCCCCCS(=O)(=O)[O-].O.[Na+]
InChIInChI=1S/C6H14O3S.Na.H2O/c1-2-3-4-5-6-10(7,8)9;;/h2-6H2,1H3,(H,7,8,9);;1H2/q;+1;/p-1
InChIKeyCLCGFJYKZGFGSQ-UHFFFAOYSA-M
MW206.24 g/mol
LogP-2.71
Rot. Bonds5

About sodium;hexane-1-sulfonate;hydrate

sodium;hexane-1-sulfonate;hydrate (PubChem CID 23696962) has the molecular formula C6H15NaO4S and a molecular weight of 206.24 g/mol. Its IUPAC name is sodium;hexane-1-sulfonate;hydrate.

Molecular Properties

Compound Namesodium;hexane-1-sulfonate;hydrate
PubChem CID23696962
Molecular FormulaC6H15NaO4S
Molecular Weight206.24 g/mol
Exact Mass206.06
IUPAC Namesodium;hexane-1-sulfonate;hydrate
SMILESCCCCCCS(=O)(=O)[O-].O.[Na+]
InChIInChI=1S/C6H14O3S.Na.H2O/c1-2-3-4-5-6-10(7,8)9;;/h2-6H2,1H3,(H,7,8,9);;1H2/q;+1;/p-1
InChIKeyCLCGFJYKZGFGSQ-UHFFFAOYSA-M
XLogP-2.71
TPSA88.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 5-2.71
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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Frequently Asked Questions

What is the IUPAC name of sodium;hexane-1-sulfonate;hydrate?
The IUPAC name of sodium;hexane-1-sulfonate;hydrate (CID 23696962) is sodium;hexane-1-sulfonate;hydrate.
What is the SMILES notation for sodium;hexane-1-sulfonate;hydrate?
The canonical SMILES for sodium;hexane-1-sulfonate;hydrate is CCCCCCS(=O)(=O)[O-].O.[Na+].
What is the InChIKey of sodium;hexane-1-sulfonate;hydrate?
The InChIKey is CLCGFJYKZGFGSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14O3S.Na.H2O/c1-2-3-4-5-6-10(7,8)9;;/h2-6H2,1H3,(H,7,8,9);;1H2/q;+1;/p-1.
What are the key properties of sodium;hexane-1-sulfonate;hydrate?
sodium;hexane-1-sulfonate;hydrate has a molecular weight of 206.24 g/mol, XLogP of -2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hexane-1-sulfonate;hydrate is sourced from PubChem (CID 23696962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).