tridecane-6-sulfonate

C13H27O3S- — CID 140615797

IUPACtridecane-6-sulfonate
SMILESCCCCCCCC(CCCCC)S(=O)(=O)[O-]
InChIInChI=1S/C13H28O3S/c1-3-5-7-8-10-12-13(17(14,15)16)11-9-6-4-2/h13H,3-12H2,1-2H3,(H,14,15,16)/p-1
InChIKeyKTVQXHPSFBSSTJ-UHFFFAOYSA-M
MW263.42 g/mol
LogP3.84
Rot. Bonds11

About tridecane-6-sulfonate

tridecane-6-sulfonate (PubChem CID 140615797) has the molecular formula C13H27O3S- and a molecular weight of 263.42 g/mol. Its IUPAC name is tridecane-6-sulfonate.

Molecular Properties

Compound Nametridecane-6-sulfonate
PubChem CID140615797
Molecular FormulaC13H27O3S-
Molecular Weight263.42 g/mol
Exact Mass263.17
IUPAC Nametridecane-6-sulfonate
SMILESCCCCCCCC(CCCCC)S(=O)(=O)[O-]
InChIInChI=1S/C13H28O3S/c1-3-5-7-8-10-12-13(17(14,15)16)11-9-6-4-2/h13H,3-12H2,1-2H3,(H,14,15,16)/p-1
InChIKeyKTVQXHPSFBSSTJ-UHFFFAOYSA-M
XLogP3.84
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.42
LogP ≤ 53.84
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

potassium heptacosane-11-sulfonate
CID 175163230
sodium tetradecane-3-sulfonate
CID 23675778
potassium;sodium;3-sulfonatotetradecanoate
CID 174573744
heptatriacontane-12-sulfonic acid
CID 175166890
octadecane-9-sulfonic acid
CID 19700233
tritetracontane-14-sulfonic acid
CID 151699628
docosane-11-sulfonic acid
CID 175254897
pentacosane-11-sulfonic acid
CID 175161777
dodecane-5-sulfonic acid
CID 87491021
11-hydroxy-9-sulfonatooctadecanoate
CID 59169433
8-hydroxy-10-sulfonatooctadecanoate
CID 59408839
disodium;bis(tetradecane);sulfate
CID 173098136

Frequently Asked Questions

What is the IUPAC name of tridecane-6-sulfonate?
The IUPAC name of tridecane-6-sulfonate (CID 140615797) is tridecane-6-sulfonate.
What is the SMILES notation for tridecane-6-sulfonate?
The canonical SMILES for tridecane-6-sulfonate is CCCCCCCC(CCCCC)S(=O)(=O)[O-].
What is the InChIKey of tridecane-6-sulfonate?
The InChIKey is KTVQXHPSFBSSTJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H28O3S/c1-3-5-7-8-10-12-13(17(14,15)16)11-9-6-4-2/h13H,3-12H2,1-2H3,(H,14,15,16)/p-1.
What are the key properties of tridecane-6-sulfonate?
tridecane-6-sulfonate has a molecular weight of 263.42 g/mol, XLogP of 3.84, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tridecane-6-sulfonate is sourced from PubChem (CID 140615797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).