potassium 6,7-dioctylnaphthalene-1-sulfonate

C26H39KO3S — CID 101322605

IUPACpotassium 6,7-dioctylnaphthalene-1-sulfonate
SMILESCCCCCCCCc1cc2cccc(S(=O)(=O)[O-])c2cc1CCCCCCCC.[K+]
InChIInChI=1S/C26H40O3S.K/c1-3-5-7-9-11-13-16-22-20-24-18-15-19-26(30(27,28)29)25(24)21-23(22)17-14-12-10-8-6-4-2;/h15,18-21H,3-14,16-17H2,1-2H3,(H,27,28,29);/q;+1/p-1
InChIKeyOQEZZOMWTVYZSW-UHFFFAOYSA-M
MW470.76 g/mol
LogP4.55
Rot. Bonds15

About potassium 6,7-dioctylnaphthalene-1-sulfonate

potassium 6,7-dioctylnaphthalene-1-sulfonate (PubChem CID 101322605) has the molecular formula C26H39KO3S and a molecular weight of 470.76 g/mol. Its IUPAC name is potassium 6,7-dioctylnaphthalene-1-sulfonate.

Molecular Properties

Compound Namepotassium 6,7-dioctylnaphthalene-1-sulfonate
PubChem CID101322605
Molecular FormulaC26H39KO3S
Molecular Weight470.76 g/mol
Exact Mass470.23
IUPAC Namepotassium 6,7-dioctylnaphthalene-1-sulfonate
SMILESCCCCCCCCc1cc2cccc(S(=O)(=O)[O-])c2cc1CCCCCCCC.[K+]
InChIInChI=1S/C26H40O3S.K/c1-3-5-7-9-11-13-16-22-20-24-18-15-19-26(30(27,28)29)25(24)21-23(22)17-14-12-10-8-6-4-2;/h15,18-21H,3-14,16-17H2,1-2H3,(H,27,28,29);/q;+1/p-1
InChIKeyOQEZZOMWTVYZSW-UHFFFAOYSA-M
XLogP4.55
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.76
LogP ≤ 54.55
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

zinc bis(6,7-di(nonyl)naphthalene-1-sulfonate)
CID 101310010
calcium bis(6,7-dioctylnaphthalene-1-sulfonate)
CID 101324593
6,7-di(tridecyl)naphthalene-1-sulfonic acid
CID 101319172
barium(2+);bis(3,8-diheptylnaphthalene-2-sulfonate)
CID 101319444
sodium 3,5-didodecylnaphthalene-2-sulfonate
CID 101325148
potassium 5-nonylnaphthalene-1-sulfonate
CID 101317189
sodium 7-tetradecylnaphthalene-1-sulfonate
CID 101317075
potassium 8-dodecylnaphthalene-1-sulfonate
CID 101317233
potassium 8-heptylnaphthalene-1-sulfonate
CID 101317166
potassium 5,7-di(nonyl)naphthalene-1-sulfonate
CID 101322624
sodium 3,8-dibutylnaphthalene-2-sulfonate
CID 101324984
calcium bis(3,8-dibutylnaphthalene-2-sulfonate)
CID 101325277

Frequently Asked Questions

What is the IUPAC name of potassium 6,7-dioctylnaphthalene-1-sulfonate?
The IUPAC name of potassium 6,7-dioctylnaphthalene-1-sulfonate (CID 101322605) is potassium 6,7-dioctylnaphthalene-1-sulfonate.
What is the SMILES notation for potassium 6,7-dioctylnaphthalene-1-sulfonate?
The canonical SMILES for potassium 6,7-dioctylnaphthalene-1-sulfonate is CCCCCCCCc1cc2cccc(S(=O)(=O)[O-])c2cc1CCCCCCCC.[K+].
What is the InChIKey of potassium 6,7-dioctylnaphthalene-1-sulfonate?
The InChIKey is OQEZZOMWTVYZSW-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H40O3S.K/c1-3-5-7-9-11-13-16-22-20-24-18-15-19-26(30(27,28)29)25(24)21-23(22)17-14-12-10-8-6-4-2;/h15,18-21H,3-14,16-17H2,1-2H3,(H,27,28,29);/q;+1/p-1.
What are the key properties of potassium 6,7-dioctylnaphthalene-1-sulfonate?
potassium 6,7-dioctylnaphthalene-1-sulfonate has a molecular weight of 470.76 g/mol, XLogP of 4.55, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 6,7-dioctylnaphthalene-1-sulfonate is sourced from PubChem (CID 101322605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).