potassium 4,5-di(tetradecyl)naphthalene-1-sulfonate

C38H63KO3S — CID 101322724

IUPACpotassium 4,5-di(tetradecyl)naphthalene-1-sulfonate
SMILESCCCCCCCCCCCCCCc1cccc2c(S(=O)(=O)[O-])ccc(CCCCCCCCCCCCCC)c12.[K+]
InChIInChI=1S/C38H64O3S.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-34-30-27-31-36-37(42(39,40)41)33-32-35(38(34)36)29-26-24-22-20-18-16-14-12-10-8-6-4-2;/h27,30-33H,3-26,28-29H2,1-2H3,(H,39,40,41);/q;+1/p-1
InChIKeyYTEUVSXAPWGRBO-UHFFFAOYSA-M
MW639.08 g/mol
LogP9.24
Rot. Bonds27

About potassium 4,5-di(tetradecyl)naphthalene-1-sulfonate

potassium 4,5-di(tetradecyl)naphthalene-1-sulfonate (PubChem CID 101322724) has the molecular formula C38H63KO3S and a molecular weight of 639.08 g/mol. Its IUPAC name is potassium 4,5-di(tetradecyl)naphthalene-1-sulfonate.

Molecular Properties

Compound Namepotassium 4,5-di(tetradecyl)naphthalene-1-sulfonate
PubChem CID101322724
Molecular FormulaC38H63KO3S
Molecular Weight639.08 g/mol
Exact Mass638.41
IUPAC Namepotassium 4,5-di(tetradecyl)naphthalene-1-sulfonate
SMILESCCCCCCCCCCCCCCc1cccc2c(S(=O)(=O)[O-])ccc(CCCCCCCCCCCCCC)c12.[K+]
InChIInChI=1S/C38H64O3S.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-34-30-27-31-36-37(42(39,40)41)33-32-35(38(34)36)29-26-24-22-20-18-16-14-12-10-8-6-4-2;/h27,30-33H,3-26,28-29H2,1-2H3,(H,39,40,41);/q;+1/p-1
InChIKeyYTEUVSXAPWGRBO-UHFFFAOYSA-M
XLogP9.24
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.08
LogP ≤ 59.24
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 4,5-di(tridecyl)naphthalene-1-sulfonate
CID 101322703
sodium 4,5-didecylnaphthalene-1-sulfonate
CID 101324339
sodium 4,8-dihexylnaphthalene-1-sulfonate
CID 23677798
potassium 5-nonylnaphthalene-1-sulfonate
CID 101317189
potassium 4-octylnaphthalene-1-sulfonate
CID 101317175
calcium bis(5,8-di(tetradecyl)naphthalene-1-sulfonate)
CID 101324713
4,5-di(tetradecyl)naphthalene-1-sulfonic acid
CID 101319199
sodium 4-tridecylnaphthalene-1-sulfonate
CID 101317059
calcium bis(5,8-dipentylnaphthalene-1-sulfonate)
CID 101324530
calcium bis(4-nonylnaphthalene-1-sulfonate)
CID 101317377
potassium 8-heptylnaphthalene-1-sulfonate
CID 101317166
potassium 8-dodecylnaphthalene-1-sulfonate
CID 101317233

Frequently Asked Questions

What is the IUPAC name of potassium 4,5-di(tetradecyl)naphthalene-1-sulfonate?
The IUPAC name of potassium 4,5-di(tetradecyl)naphthalene-1-sulfonate (CID 101322724) is potassium 4,5-di(tetradecyl)naphthalene-1-sulfonate.
What is the SMILES notation for potassium 4,5-di(tetradecyl)naphthalene-1-sulfonate?
The canonical SMILES for potassium 4,5-di(tetradecyl)naphthalene-1-sulfonate is CCCCCCCCCCCCCCc1cccc2c(S(=O)(=O)[O-])ccc(CCCCCCCCCCCCCC)c12.[K+].
What is the InChIKey of potassium 4,5-di(tetradecyl)naphthalene-1-sulfonate?
The InChIKey is YTEUVSXAPWGRBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H64O3S.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-34-30-27-31-36-37(42(39,40)41)33-32-35(38(34)36)29-26-24-22-20-18-16-14-12-10-8-6-4-2;/h27,30-33H,3-26,28-29H2,1-2H3,(H,39,40,41);/q;+1/p-1.
What are the key properties of potassium 4,5-di(tetradecyl)naphthalene-1-sulfonate?
potassium 4,5-di(tetradecyl)naphthalene-1-sulfonate has a molecular weight of 639.08 g/mol, XLogP of 9.24, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4,5-di(tetradecyl)naphthalene-1-sulfonate is sourced from PubChem (CID 101322724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).