sodium tetradecane-1-sulfonate

C14H29NaO3S — CID 23693105

IUPACsodium tetradecane-1-sulfonate
SMILESCCCCCCCCCCCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H30O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1
InChIKeyAYFACLKQYVTXNS-UHFFFAOYSA-M
MW300.44 g/mol
LogP1.24
Rot. Bonds13

About sodium tetradecane-1-sulfonate

sodium tetradecane-1-sulfonate (PubChem CID 23693105) has the molecular formula C14H29NaO3S and a molecular weight of 300.44 g/mol. Its IUPAC name is sodium tetradecane-1-sulfonate.

Molecular Properties

Compound Namesodium tetradecane-1-sulfonate
PubChem CID23693105
Molecular FormulaC14H29NaO3S
Molecular Weight300.44 g/mol
Exact Mass300.17
IUPAC Namesodium tetradecane-1-sulfonate
SMILESCCCCCCCCCCCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H30O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1
InChIKeyAYFACLKQYVTXNS-UHFFFAOYSA-M
XLogP1.24
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 51.24
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 tetradecane-1-sulfonate?
The IUPAC name of sodium tetradecane-1-sulfonate (CID 23693105) is sodium tetradecane-1-sulfonate.
What is the SMILES notation for sodium tetradecane-1-sulfonate?
The canonical SMILES for sodium tetradecane-1-sulfonate is CCCCCCCCCCCCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium tetradecane-1-sulfonate?
The InChIKey is AYFACLKQYVTXNS-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H30O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium tetradecane-1-sulfonate?
sodium tetradecane-1-sulfonate has a molecular weight of 300.44 g/mol, XLogP of 1.24, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium tetradecane-1-sulfonate is sourced from PubChem (CID 23693105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).