potassium 2,4-di(tridecyl)naphthalene-1-sulfonate

C36H59KO3S — CID 101322693

IUPACpotassium 2,4-di(tridecyl)naphthalene-1-sulfonate
SMILESCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCC)c2ccccc2c1S(=O)(=O)[O-].[K+]
InChIInChI=1S/C36H60O3S.K/c1-3-5-7-9-11-13-15-17-19-21-23-27-32-31-33(28-24-22-20-18-16-14-12-10-8-6-4-2)36(40(37,38)39)35-30-26-25-29-34(32)35;/h25-26,29-31H,3-24,27-28H2,1-2H3,(H,37,38,39);/q;+1/p-1
InChIKeyMQSXVRNVZVJBSH-UHFFFAOYSA-M
MW611.03 g/mol
LogP8.45
Rot. Bonds25

About potassium 2,4-di(tridecyl)naphthalene-1-sulfonate

potassium 2,4-di(tridecyl)naphthalene-1-sulfonate (PubChem CID 101322693) has the molecular formula C36H59KO3S and a molecular weight of 611.03 g/mol. Its IUPAC name is potassium 2,4-di(tridecyl)naphthalene-1-sulfonate.

Molecular Properties

Compound Namepotassium 2,4-di(tridecyl)naphthalene-1-sulfonate
PubChem CID101322693
Molecular FormulaC36H59KO3S
Molecular Weight611.03 g/mol
Exact Mass610.38
IUPAC Namepotassium 2,4-di(tridecyl)naphthalene-1-sulfonate
SMILESCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCC)c2ccccc2c1S(=O)(=O)[O-].[K+]
InChIInChI=1S/C36H60O3S.K/c1-3-5-7-9-11-13-15-17-19-21-23-27-32-31-33(28-24-22-20-18-16-14-12-10-8-6-4-2)36(40(37,38)39)35-30-26-25-29-34(32)35;/h25-26,29-31H,3-24,27-28H2,1-2H3,(H,37,38,39);/q;+1/p-1
InChIKeyMQSXVRNVZVJBSH-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 2,4-dihexylnaphthalene-1-sulfonate
CID 101322546
potassium 2,4-dioctylnaphthalene-1-sulfonate
CID 101322588
barium(2+);bis(2,4-diheptylnaphthalene-1-sulfonate)
CID 101318938
calcium bis(2,4-dihexylnaphthalene-1-sulfonate)
CID 101324535
sodium 2,4-di(undecyl)naphthalene-1-sulfonate
CID 101324350
2,4-di(undecyl)naphthalene-1-sulfonic acid
CID 101319059
calcium bis(2,5-dihexylnaphthalene-1-sulfonate)
CID 101324536
sodium 2,5-di(tridecyl)naphthalene-1-sulfonate
CID 101324391
sodium 2-docosylnaphthalene-1-sulfonate
CID 23675364
cobalt(2+);bis(2-dodecylnaphthalene-1-sulfonate)
CID 21277425
calcium bis(1,3-dioctylnaphthalene-2-sulfonate)
CID 101325351
barium(2+);bis(1,3-di(nonyl)naphthalene-2-sulfonate)
CID 101309966

Frequently Asked Questions

What is the IUPAC name of potassium 2,4-di(tridecyl)naphthalene-1-sulfonate?
The IUPAC name of potassium 2,4-di(tridecyl)naphthalene-1-sulfonate (CID 101322693) is potassium 2,4-di(tridecyl)naphthalene-1-sulfonate.
What is the SMILES notation for potassium 2,4-di(tridecyl)naphthalene-1-sulfonate?
The canonical SMILES for potassium 2,4-di(tridecyl)naphthalene-1-sulfonate is CCCCCCCCCCCCCc1cc(CCCCCCCCCCCCC)c2ccccc2c1S(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 2,4-di(tridecyl)naphthalene-1-sulfonate?
The InChIKey is MQSXVRNVZVJBSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H60O3S.K/c1-3-5-7-9-11-13-15-17-19-21-23-27-32-31-33(28-24-22-20-18-16-14-12-10-8-6-4-2)36(40(37,38)39)35-30-26-25-29-34(32)35;/h25-26,29-31H,3-24,27-28H2,1-2H3,(H,37,38,39);/q;+1/p-1.
What are the key properties of potassium 2,4-di(tridecyl)naphthalene-1-sulfonate?
potassium 2,4-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 2,4-di(tridecyl)naphthalene-1-sulfonate is sourced from PubChem (CID 101322693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).