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

C36H59KO3S — CID 101322703

IUPACpotassium 4,5-di(tridecyl)naphthalene-1-sulfonate
SMILESCCCCCCCCCCCCCc1cccc2c(S(=O)(=O)[O-])ccc(CCCCCCCCCCCCC)c12.[K+]
InChIInChI=1S/C36H60O3S.K/c1-3-5-7-9-11-13-15-17-19-21-23-26-32-28-25-29-34-35(40(37,38)39)31-30-33(36(32)34)27-24-22-20-18-16-14-12-10-8-6-4-2;/h25,28-31H,3-24,26-27H2,1-2H3,(H,37,38,39);/q;+1/p-1
InChIKeyBOBNZEINYSJMLF-UHFFFAOYSA-M
MW611.03 g/mol
LogP8.45
Rot. Bonds25

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

potassium 4,5-di(tridecyl)naphthalene-1-sulfonate (PubChem CID 101322703) has the molecular formula C36H59KO3S and a molecular weight of 611.03 g/mol. Its IUPAC name is potassium 4,5-di(tridecyl)naphthalene-1-sulfonate.

Molecular Properties

Compound Namepotassium 4,5-di(tridecyl)naphthalene-1-sulfonate
PubChem CID101322703
Molecular FormulaC36H59KO3S
Molecular Weight611.03 g/mol
Exact Mass610.38
IUPAC Namepotassium 4,5-di(tridecyl)naphthalene-1-sulfonate
SMILESCCCCCCCCCCCCCc1cccc2c(S(=O)(=O)[O-])ccc(CCCCCCCCCCCCC)c12.[K+]
InChIInChI=1S/C36H60O3S.K/c1-3-5-7-9-11-13-15-17-19-21-23-26-32-28-25-29-34-35(40(37,38)39)31-30-33(36(32)34)27-24-22-20-18-16-14-12-10-8-6-4-2;/h25,28-31H,3-24,26-27H2,1-2H3,(H,37,38,39);/q;+1/p-1
InChIKeyBOBNZEINYSJMLF-UHFFFAOYSA-M
XLogP8.45
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.03
LogP ≤ 58.45
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(tetradecyl)naphthalene-1-sulfonate
CID 101322724
sodium 4,5-didecylnaphthalene-1-sulfonate
CID 101324339
sodium 4,8-dihexylnaphthalene-1-sulfonate
CID 23677798
potassium 4-octylnaphthalene-1-sulfonate
CID 101317175
potassium 5-nonylnaphthalene-1-sulfonate
CID 101317189
calcium bis(5,8-di(tetradecyl)naphthalene-1-sulfonate)
CID 101324713
4,5-di(tetradecyl)naphthalene-1-sulfonic acid
CID 101319199
calcium bis(5,8-dipentylnaphthalene-1-sulfonate)
CID 101324530
sodium 4-tridecylnaphthalene-1-sulfonate
CID 101317059
calcium bis(4-nonylnaphthalene-1-sulfonate)
CID 101317377
potassium 8-dodecylnaphthalene-1-sulfonate
CID 101317233
potassium 8-heptylnaphthalene-1-sulfonate
CID 101317166

Frequently Asked Questions

What is the IUPAC name of potassium 4,5-di(tridecyl)naphthalene-1-sulfonate?
The IUPAC name of potassium 4,5-di(tridecyl)naphthalene-1-sulfonate (CID 101322703) is potassium 4,5-di(tridecyl)naphthalene-1-sulfonate.
What is the SMILES notation for potassium 4,5-di(tridecyl)naphthalene-1-sulfonate?
The canonical SMILES for potassium 4,5-di(tridecyl)naphthalene-1-sulfonate is CCCCCCCCCCCCCc1cccc2c(S(=O)(=O)[O-])ccc(CCCCCCCCCCCCC)c12.[K+].
What is the InChIKey of potassium 4,5-di(tridecyl)naphthalene-1-sulfonate?
The InChIKey is BOBNZEINYSJMLF-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H60O3S.K/c1-3-5-7-9-11-13-15-17-19-21-23-26-32-28-25-29-34-35(40(37,38)39)31-30-33(36(32)34)27-24-22-20-18-16-14-12-10-8-6-4-2;/h25,28-31H,3-24,26-27H2,1-2H3,(H,37,38,39);/q;+1/p-1.
What are the key properties of potassium 4,5-di(tridecyl)naphthalene-1-sulfonate?
potassium 4,5-di(tridecyl)naphthalene-1-sulfonate has a molecular weight of 611.03 g/mol, XLogP of 8.45, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4,5-di(tridecyl)naphthalene-1-sulfonate is sourced from PubChem (CID 101322703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).