potassium 7-ethylnaphthalene-1-sulfonate

C12H11KO3S — CID 101317098

IUPACpotassium 7-ethylnaphthalene-1-sulfonate
SMILESCCc1ccc2cccc(S(=O)(=O)[O-])c2c1.[K+]
InChIInChI=1S/C12H12O3S.K/c1-2-9-6-7-10-4-3-5-12(11(10)8-9)16(13,14)15;/h3-8H,2H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyIHYWWYNPGVLFHE-UHFFFAOYSA-M
MW274.38 g/mol
LogP-0.69
Rot. Bonds2

About potassium 7-ethylnaphthalene-1-sulfonate

potassium 7-ethylnaphthalene-1-sulfonate (PubChem CID 101317098) has the molecular formula C12H11KO3S and a molecular weight of 274.38 g/mol. Its IUPAC name is potassium 7-ethylnaphthalene-1-sulfonate.

Molecular Properties

Compound Namepotassium 7-ethylnaphthalene-1-sulfonate
PubChem CID101317098
Molecular FormulaC12H11KO3S
Molecular Weight274.38 g/mol
Exact Mass274.01
IUPAC Namepotassium 7-ethylnaphthalene-1-sulfonate
SMILESCCc1ccc2cccc(S(=O)(=O)[O-])c2c1.[K+]
InChIInChI=1S/C12H12O3S.K/c1-2-9-6-7-10-4-3-5-12(11(10)8-9)16(13,14)15;/h3-8H,2H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyIHYWWYNPGVLFHE-UHFFFAOYSA-M
XLogP-0.69
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 5-0.69
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

sodium 7-(hydroxymethyl)naphthalene-1-sulfonate
CID 101204788
sodium 7-tetradecylnaphthalene-1-sulfonate
CID 101317075
sodium 7-methylnaphthalene-1-sulfonate
CID 101315116
calcium bis(5,7-diethylnaphthalene-1-sulfonate)
CID 101324467
potassium 2,7-diethylnaphthalene-1-sulfonate
CID 101322405
disodium;anthracene-1,5-disulfonate
CID 87786614
sodium 4,6-diethylnaphthalene-2-sulfonate
CID 101324946
potassium 6,7-dioctylnaphthalene-1-sulfonate
CID 101322605
sodium 6-ethylnaphthalene-2-sulfonate
CID 101315129
calcium bis(6,7-dioctylnaphthalene-1-sulfonate)
CID 101324593
zinc bis(6,7-di(nonyl)naphthalene-1-sulfonate)
CID 101310010
potassium 3,7-di(undecyl)naphthalene-1-sulfonate
CID 101322659

Frequently Asked Questions

What is the IUPAC name of potassium 7-ethylnaphthalene-1-sulfonate?
The IUPAC name of potassium 7-ethylnaphthalene-1-sulfonate (CID 101317098) is potassium 7-ethylnaphthalene-1-sulfonate.
What is the SMILES notation for potassium 7-ethylnaphthalene-1-sulfonate?
The canonical SMILES for potassium 7-ethylnaphthalene-1-sulfonate is CCc1ccc2cccc(S(=O)(=O)[O-])c2c1.[K+].
What is the InChIKey of potassium 7-ethylnaphthalene-1-sulfonate?
The InChIKey is IHYWWYNPGVLFHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12O3S.K/c1-2-9-6-7-10-4-3-5-12(11(10)8-9)16(13,14)15;/h3-8H,2H2,1H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of potassium 7-ethylnaphthalene-1-sulfonate?
potassium 7-ethylnaphthalene-1-sulfonate has a molecular weight of 274.38 g/mol, XLogP of -0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 7-ethylnaphthalene-1-sulfonate is sourced from PubChem (CID 101317098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).