potassium 2,4-diethyl-3,6-dimethylbenzenesulfonate

C12H17KO3S — CID 20826281

IUPACpotassium 2,4-diethyl-3,6-dimethylbenzenesulfonate
SMILESCCc1cc(C)c(S(=O)(=O)[O-])c(CC)c1C.[K+]
InChIInChI=1S/C12H18O3S.K/c1-5-10-7-8(3)12(16(13,14)15)11(6-2)9(10)4;/h7H,5-6H2,1-4H3,(H,13,14,15);/q;+1/p-1
InChIKeyNCEPXMAJGXFLIC-UHFFFAOYSA-M
MW280.43 g/mol
LogP-0.66
Rot. Bonds3

About potassium 2,4-diethyl-3,6-dimethylbenzenesulfonate

potassium 2,4-diethyl-3,6-dimethylbenzenesulfonate (PubChem CID 20826281) has the molecular formula C12H17KO3S and a molecular weight of 280.43 g/mol. Its IUPAC name is potassium 2,4-diethyl-3,6-dimethylbenzenesulfonate.

Molecular Properties

Compound Namepotassium 2,4-diethyl-3,6-dimethylbenzenesulfonate
PubChem CID20826281
Molecular FormulaC12H17KO3S
Molecular Weight280.43 g/mol
Exact Mass280.05
IUPAC Namepotassium 2,4-diethyl-3,6-dimethylbenzenesulfonate
SMILESCCc1cc(C)c(S(=O)(=O)[O-])c(CC)c1C.[K+]
InChIInChI=1S/C12H18O3S.K/c1-5-10-7-8(3)12(16(13,14)15)11(6-2)9(10)4;/h7H,5-6H2,1-4H3,(H,13,14,15);/q;+1/p-1
InChIKeyNCEPXMAJGXFLIC-UHFFFAOYSA-M
XLogP-0.66
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

potassium 1,3-dimethylnaphthalene-2-sulfonate
CID 23717173
potassium 2,6-dimethylbenzenesulfonate
CID 23703042
1-ethyl-4-methoxy-2,3,5-trimethylbenzene
CID 20747709
potassium 3,4-diethylnaphthalene-1-sulfonate
CID 101322408
potassium 2,7-diethylnaphthalene-1-sulfonate
CID 101322405
tris(2-amino-4-chloro-6-methylbenzenesulfonate);nickel(3+)
CID 101303865
lithium 2,5-dichloro-3,6-dimethylbenzenesulfonate
CID 162685742
2-[(2,6-diethyl-3,4-dimethylphenyl)disulfanyl]-1,3-diethyl-4,5-dimethylbenzene
CID 57310656
amino(tributyl)azanium;2,4,6-trimethylbenzenesulfonate
CID 134983801
3,5-diethyl-4-methylbenzenesulfonic acid
CID 59753207
3,4-diethyl-6-methylbenzene-1,2-diamine
CID 3018588
2,6-dimethylbenzenesulfonate
CID 3015432

Frequently Asked Questions

What is the IUPAC name of potassium 2,4-diethyl-3,6-dimethylbenzenesulfonate?
The IUPAC name of potassium 2,4-diethyl-3,6-dimethylbenzenesulfonate (CID 20826281) is potassium 2,4-diethyl-3,6-dimethylbenzenesulfonate.
What is the SMILES notation for potassium 2,4-diethyl-3,6-dimethylbenzenesulfonate?
The canonical SMILES for potassium 2,4-diethyl-3,6-dimethylbenzenesulfonate is CCc1cc(C)c(S(=O)(=O)[O-])c(CC)c1C.[K+].
What is the InChIKey of potassium 2,4-diethyl-3,6-dimethylbenzenesulfonate?
The InChIKey is NCEPXMAJGXFLIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18O3S.K/c1-5-10-7-8(3)12(16(13,14)15)11(6-2)9(10)4;/h7H,5-6H2,1-4H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of potassium 2,4-diethyl-3,6-dimethylbenzenesulfonate?
potassium 2,4-diethyl-3,6-dimethylbenzenesulfonate has a molecular weight of 280.43 g/mol, XLogP of -0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2,4-diethyl-3,6-dimethylbenzenesulfonate is sourced from PubChem (CID 20826281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).