potassium;sodium;3-sulfonatotetradecanoate

C14H26KNaO5S — CID 174573744

IUPACpotassium;sodium;3-sulfonatotetradecanoate
SMILESCCCCCCCCCCCC(CC(=O)[O-])S(=O)(=O)[O-].[K+].[Na+]
InChIInChI=1S/C14H28O5S.K.Na/c1-2-3-4-5-6-7-8-9-10-11-13(12-14(15)16)20(17,18)19;;/h13H,2-12H2,1H3,(H,15,16)(H,17,18,19);;/q;2*+1/p-2
InChIKeyYWTOBLZMPBRTIK-UHFFFAOYSA-L
MW368.51 g/mol
LogP-4.03
Rot. Bonds13

About potassium;sodium;3-sulfonatotetradecanoate

potassium;sodium;3-sulfonatotetradecanoate (PubChem CID 174573744) has the molecular formula C14H26KNaO5S and a molecular weight of 368.51 g/mol. Its IUPAC name is potassium;sodium;3-sulfonatotetradecanoate.

Molecular Properties

Compound Namepotassium;sodium;3-sulfonatotetradecanoate
PubChem CID174573744
Molecular FormulaC14H26KNaO5S
Molecular Weight368.51 g/mol
Exact Mass368.10
IUPAC Namepotassium;sodium;3-sulfonatotetradecanoate
SMILESCCCCCCCCCCCC(CC(=O)[O-])S(=O)(=O)[O-].[K+].[Na+]
InChIInChI=1S/C14H28O5S.K.Na/c1-2-3-4-5-6-7-8-9-10-11-13(12-14(15)16)20(17,18)19;;/h13H,2-12H2,1H3,(H,15,16)(H,17,18,19);;/q;2*+1/p-2
InChIKeyYWTOBLZMPBRTIK-UHFFFAOYSA-L
XLogP-4.03
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 5-4.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
tridecane-6-sulfonate
CID 140615797
sodium tetradecane-3-sulfonate
CID 23675778
8-hydroxy-10-sulfonatooctadecanoate
CID 59408839
11-hydroxy-9-sulfonatooctadecanoate
CID 59169433
potassium 3-hydroxydodecanoate
CID 171061524
3-azaniumylnonanoate
CID 78263534
disodium;hexadecane;2-sulfobutanedioate
CID 173377291
lithium;potassium;2-octylpropanedioate
CID 139411809
lithium;potassium;2-decylpropanedioate
CID 139411999
potassium;sodium;2-octylpropanedioate
CID 139411906
(3S)-3-hydroxyoctanoate
CID 86308677

Frequently Asked Questions

What is the IUPAC name of potassium;sodium;3-sulfonatotetradecanoate?
The IUPAC name of potassium;sodium;3-sulfonatotetradecanoate (CID 174573744) is potassium;sodium;3-sulfonatotetradecanoate.
What is the SMILES notation for potassium;sodium;3-sulfonatotetradecanoate?
The canonical SMILES for potassium;sodium;3-sulfonatotetradecanoate is CCCCCCCCCCCC(CC(=O)[O-])S(=O)(=O)[O-].[K+].[Na+].
What is the InChIKey of potassium;sodium;3-sulfonatotetradecanoate?
The InChIKey is YWTOBLZMPBRTIK-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H28O5S.K.Na/c1-2-3-4-5-6-7-8-9-10-11-13(12-14(15)16)20(17,18)19;;/h13H,2-12H2,1H3,(H,15,16)(H,17,18,19);;/q;2*+1/p-2.
What are the key properties of potassium;sodium;3-sulfonatotetradecanoate?
potassium;sodium;3-sulfonatotetradecanoate has a molecular weight of 368.51 g/mol, XLogP of -4.03, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;sodium;3-sulfonatotetradecanoate is sourced from PubChem (CID 174573744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).