Sodium hexanesulfonate

C6H14NaO3S — CID 45051861

IUPAC—
SMILESCCCCCCS(=O)(=O)O.[Na]
InChIInChI=1S/C6H14O3S.Na/c1-2-3-4-5-6-10(7,8)9;/h2-6H2,1H3,(H,7,8,9);
InChIKeyPSFLWCHUBVMPRM-UHFFFAOYSA-N
MW189.23 g/mol
LogP1.07
Rot. Bonds5

About Sodium hexanesulfonate

Sodium hexanesulfonate (PubChem CID 45051861) has the molecular formula C6H14NaO3S and a molecular weight of 189.23 g/mol.

Molecular Properties

Compound NameSodium hexanesulfonate
PubChem CID45051861
Molecular FormulaC6H14NaO3S
Molecular Weight189.23 g/mol
Exact Mass189.06
IUPAC Name—
SMILESCCCCCCS(=O)(=O)O.[Na]
InChIInChI=1S/C6H14O3S.Na/c1-2-3-4-5-6-10(7,8)9;/h2-6H2,1H3,(H,7,8,9);
InChIKeyPSFLWCHUBVMPRM-UHFFFAOYSA-N
XLogP1.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 hexanesulfonate?
The IUPAC name of Sodium hexanesulfonate (CID 45051861) is not available.
What is the SMILES notation for Sodium hexanesulfonate?
The canonical SMILES for Sodium hexanesulfonate is CCCCCCS(=O)(=O)O.[Na].
What is the InChIKey of Sodium hexanesulfonate?
The InChIKey is PSFLWCHUBVMPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3S.Na/c1-2-3-4-5-6-10(7,8)9;/h2-6H2,1H3,(H,7,8,9);.
What are the key properties of Sodium hexanesulfonate?
Sodium hexanesulfonate has a molecular weight of 189.23 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Sodium hexanesulfonate is sourced from PubChem (CID 45051861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).