potassium 8-heptylnaphthalene-1-sulfonate

C17H21KO3S — CID 101317166

IUPACpotassium 8-heptylnaphthalene-1-sulfonate
SMILESCCCCCCCc1cccc2cccc(S(=O)(=O)[O-])c12.[K+]
InChIInChI=1S/C17H22O3S.K/c1-2-3-4-5-6-9-14-10-7-11-15-12-8-13-16(17(14)15)21(18,19)20;/h7-8,10-13H,2-6,9H2,1H3,(H,18,19,20);/q;+1/p-1
InChIKeyTWKRNJNLMFJSMZ-UHFFFAOYSA-M
MW344.52 g/mol
LogP1.26
Rot. Bonds7

About potassium 8-heptylnaphthalene-1-sulfonate

potassium 8-heptylnaphthalene-1-sulfonate (PubChem CID 101317166) has the molecular formula C17H21KO3S and a molecular weight of 344.52 g/mol. Its IUPAC name is potassium 8-heptylnaphthalene-1-sulfonate.

Molecular Properties

Compound Namepotassium 8-heptylnaphthalene-1-sulfonate
PubChem CID101317166
Molecular FormulaC17H21KO3S
Molecular Weight344.52 g/mol
Exact Mass344.08
IUPAC Namepotassium 8-heptylnaphthalene-1-sulfonate
SMILESCCCCCCCc1cccc2cccc(S(=O)(=O)[O-])c12.[K+]
InChIInChI=1S/C17H22O3S.K/c1-2-3-4-5-6-9-14-10-7-11-15-12-8-13-16(17(14)15)21(18,19)20;/h7-8,10-13H,2-6,9H2,1H3,(H,18,19,20);/q;+1/p-1
InChIKeyTWKRNJNLMFJSMZ-UHFFFAOYSA-M
XLogP1.26
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 51.26
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 8-dodecylnaphthalene-1-sulfonate
CID 101317233
sodium 8-tridecylnaphthalene-1-sulfonate
CID 101317063
calcium bis(8-decylnaphthalene-1-sulfonate)
CID 101317395
sodium 8-hexylnaphthalene-1-sulfonate
CID 101315168
potassium 6,8-dihexylnaphthalene-1-sulfonate
CID 101322564
potassium 3,8-di(tridecyl)naphthalene-1-sulfonate
CID 101322702
potassium 6,8-didodecylnaphthalene-1-sulfonate
CID 101322690
potassium 2-heptacosylbenzenesulfonate
CID 101306322
potassium 2-heptatriacontylbenzenesulfonate
CID 101306496
calcium bis(5,8-di(tetradecyl)naphthalene-1-sulfonate)
CID 101324713
calcium bis(3,8-dihexylnaphthalene-1-sulfonate)
CID 101324544
barium(2+);bis(6,8-dioctadecylnaphthalene-1-sulfonate)
CID 101319378

Frequently Asked Questions

What is the IUPAC name of potassium 8-heptylnaphthalene-1-sulfonate?
The IUPAC name of potassium 8-heptylnaphthalene-1-sulfonate (CID 101317166) is potassium 8-heptylnaphthalene-1-sulfonate.
What is the SMILES notation for potassium 8-heptylnaphthalene-1-sulfonate?
The canonical SMILES for potassium 8-heptylnaphthalene-1-sulfonate is CCCCCCCc1cccc2cccc(S(=O)(=O)[O-])c12.[K+].
What is the InChIKey of potassium 8-heptylnaphthalene-1-sulfonate?
The InChIKey is TWKRNJNLMFJSMZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H22O3S.K/c1-2-3-4-5-6-9-14-10-7-11-15-12-8-13-16(17(14)15)21(18,19)20;/h7-8,10-13H,2-6,9H2,1H3,(H,18,19,20);/q;+1/p-1.
What are the key properties of potassium 8-heptylnaphthalene-1-sulfonate?
potassium 8-heptylnaphthalene-1-sulfonate has a molecular weight of 344.52 g/mol, XLogP of 1.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 8-heptylnaphthalene-1-sulfonate is sourced from PubChem (CID 101317166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).