sodium tetradecane-3-sulfonate

C14H29NaO3S — CID 23675778

IUPACsodium tetradecane-3-sulfonate
SMILESCCCCCCCCCCCC(CC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H30O3S.Na/c1-3-5-6-7-8-9-10-11-12-13-14(4-2)18(15,16)17;/h14H,3-13H2,1-2H3,(H,15,16,17);/q;+1/p-1
InChIKeyWXEQTCQVRXAXBC-UHFFFAOYSA-M
MW300.44 g/mol
LogP1.24
Rot. Bonds12

About sodium tetradecane-3-sulfonate

sodium tetradecane-3-sulfonate (PubChem CID 23675778) has the molecular formula C14H29NaO3S and a molecular weight of 300.44 g/mol. Its IUPAC name is sodium tetradecane-3-sulfonate.

Molecular Properties

Compound Namesodium tetradecane-3-sulfonate
PubChem CID23675778
Molecular FormulaC14H29NaO3S
Molecular Weight300.44 g/mol
Exact Mass300.17
IUPAC Namesodium tetradecane-3-sulfonate
SMILESCCCCCCCCCCCC(CC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H30O3S.Na/c1-3-5-6-7-8-9-10-11-12-13-14(4-2)18(15,16)17;/h14H,3-13H2,1-2H3,(H,15,16,17);/q;+1/p-1
InChIKeyWXEQTCQVRXAXBC-UHFFFAOYSA-M
XLogP1.24
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
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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Related Compounds

tridecane-6-sulfonate
CID 140615797
potassium heptacosane-11-sulfonate
CID 175163230
potassium;sodium;3-sulfonatotetradecanoate
CID 174573744
disodium;bis(tetradecane);sulfate
CID 173098136
sodium;dodecane;sulfate
CID 23355954
sodium 1-methoxytridecane-1-sulfonate
CID 162329111
sodium 12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate
CID 140615216
heptatriacontane-12-sulfonic acid
CID 175166890
octadecane-9-sulfonic acid
CID 19700233
docosane-11-sulfonic acid
CID 175254897
pentacosane-11-sulfonic acid
CID 175161777
tritetracontane-14-sulfonic acid
CID 151699628

Frequently Asked Questions

What is the IUPAC name of sodium tetradecane-3-sulfonate?
The IUPAC name of sodium tetradecane-3-sulfonate (CID 23675778) is sodium tetradecane-3-sulfonate.
What is the SMILES notation for sodium tetradecane-3-sulfonate?
The canonical SMILES for sodium tetradecane-3-sulfonate is CCCCCCCCCCCC(CC)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium tetradecane-3-sulfonate?
The InChIKey is WXEQTCQVRXAXBC-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H30O3S.Na/c1-3-5-6-7-8-9-10-11-12-13-14(4-2)18(15,16)17;/h14H,3-13H2,1-2H3,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium tetradecane-3-sulfonate?
sodium tetradecane-3-sulfonate has a molecular weight of 300.44 g/mol, XLogP of 1.24, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium tetradecane-3-sulfonate is sourced from PubChem (CID 23675778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).