potassium 1,5-di(tridecyl)naphthalene-2-sulfonate

C36H59KO3S — CID 101324117

IUPACpotassium 1,5-di(tridecyl)naphthalene-2-sulfonate
SMILESCCCCCCCCCCCCCc1cccc2c(CCCCCCCCCCCCC)c(S(=O)(=O)[O-])ccc12.[K+]
InChIInChI=1S/C36H60O3S.K/c1-3-5-7-9-11-13-15-17-19-21-23-26-32-27-25-29-34-33(32)30-31-36(40(37,38)39)35(34)28-24-22-20-18-16-14-12-10-8-6-4-2;/h25,27,29-31H,3-24,26,28H2,1-2H3,(H,37,38,39);/q;+1/p-1
InChIKeyQJAYQNXMQJOYNM-UHFFFAOYSA-M
MW611.03 g/mol
LogP8.45
Rot. Bonds25

About potassium 1,5-di(tridecyl)naphthalene-2-sulfonate

potassium 1,5-di(tridecyl)naphthalene-2-sulfonate (PubChem CID 101324117) has the molecular formula C36H59KO3S and a molecular weight of 611.03 g/mol. Its IUPAC name is potassium 1,5-di(tridecyl)naphthalene-2-sulfonate.

Molecular Properties

Compound Namepotassium 1,5-di(tridecyl)naphthalene-2-sulfonate
PubChem CID101324117
Molecular FormulaC36H59KO3S
Molecular Weight611.03 g/mol
Exact Mass610.38
IUPAC Namepotassium 1,5-di(tridecyl)naphthalene-2-sulfonate
SMILESCCCCCCCCCCCCCc1cccc2c(CCCCCCCCCCCCC)c(S(=O)(=O)[O-])ccc12.[K+]
InChIInChI=1S/C36H60O3S.K/c1-3-5-7-9-11-13-15-17-19-21-23-26-32-27-25-29-34-33(32)30-31-36(40(37,38)39)35(34)28-24-22-20-18-16-14-12-10-8-6-4-2;/h25,27,29-31H,3-24,26,28H2,1-2H3,(H,37,38,39);/q;+1/p-1
InChIKeyQJAYQNXMQJOYNM-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

sodium 1,5-didecylnaphthalene-2-sulfonate
CID 101325101
barium(2+);bis(1,5-dioctylnaphthalene-2-sulfonate)
CID 101319470
potassium 5-nonylnaphthalene-1-sulfonate
CID 101317189
potassium 2,3-didodecylbenzenesulfonate
CID 23709137
potassium 4-octylnaphthalene-1-sulfonate
CID 101317175
bis(1,4-di(nonyl)naphthalene-2-sulfonate);lead(2+)
CID 101310054
barium(2+);bis(2,3-didodecylbenzenesulfonate)
CID 19806999
sodium 2,3-dihexylbenzenesulfonate
CID 122611048
barium(2+);bis(5,6-di(nonyl)naphthalene-1-sulfonate)
CID 101309955
sodium 5,6-di(tetradecyl)naphthalene-1-sulfonate
CID 101324425
sodium 5,6-didecylnaphthalene-1-sulfonate
CID 101324343
potassium 4,5-di(tridecyl)naphthalene-1-sulfonate
CID 101322703

Frequently Asked Questions

What is the IUPAC name of potassium 1,5-di(tridecyl)naphthalene-2-sulfonate?
The IUPAC name of potassium 1,5-di(tridecyl)naphthalene-2-sulfonate (CID 101324117) is potassium 1,5-di(tridecyl)naphthalene-2-sulfonate.
What is the SMILES notation for potassium 1,5-di(tridecyl)naphthalene-2-sulfonate?
The canonical SMILES for potassium 1,5-di(tridecyl)naphthalene-2-sulfonate is CCCCCCCCCCCCCc1cccc2c(CCCCCCCCCCCCC)c(S(=O)(=O)[O-])ccc12.[K+].
What is the InChIKey of potassium 1,5-di(tridecyl)naphthalene-2-sulfonate?
The InChIKey is QJAYQNXMQJOYNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H60O3S.K/c1-3-5-7-9-11-13-15-17-19-21-23-26-32-27-25-29-34-33(32)30-31-36(40(37,38)39)35(34)28-24-22-20-18-16-14-12-10-8-6-4-2;/h25,27,29-31H,3-24,26,28H2,1-2H3,(H,37,38,39);/q;+1/p-1.
What are the key properties of potassium 1,5-di(tridecyl)naphthalene-2-sulfonate?
potassium 1,5-di(tridecyl)naphthalene-2-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 1,5-di(tridecyl)naphthalene-2-sulfonate is sourced from PubChem (CID 101324117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).