potassium 3,8-di(tridecyl)naphthalene-1-sulfonate

C36H59KO3S — CID 101322702

IUPACpotassium 3,8-di(tridecyl)naphthalene-1-sulfonate
SMILESCCCCCCCCCCCCCc1cc(S(=O)(=O)[O-])c2c(CCCCCCCCCCCCC)cccc2c1.[K+]
InChIInChI=1S/C36H60O3S.K/c1-3-5-7-9-11-13-15-17-19-21-23-26-32-30-34-29-25-28-33(36(34)35(31-32)40(37,38)39)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
InChIKeyKQVBMKSRCGDISH-UHFFFAOYSA-M
MW611.03 g/mol
LogP8.45
Rot. Bonds25

About potassium 3,8-di(tridecyl)naphthalene-1-sulfonate

potassium 3,8-di(tridecyl)naphthalene-1-sulfonate (PubChem CID 101322702) has the molecular formula C36H59KO3S and a molecular weight of 611.03 g/mol. Its IUPAC name is potassium 3,8-di(tridecyl)naphthalene-1-sulfonate.

Molecular Properties

Compound Namepotassium 3,8-di(tridecyl)naphthalene-1-sulfonate
PubChem CID101322702
Molecular FormulaC36H59KO3S
Molecular Weight611.03 g/mol
Exact Mass610.38
IUPAC Namepotassium 3,8-di(tridecyl)naphthalene-1-sulfonate
SMILESCCCCCCCCCCCCCc1cc(S(=O)(=O)[O-])c2c(CCCCCCCCCCCCC)cccc2c1.[K+]
InChIInChI=1S/C36H60O3S.K/c1-3-5-7-9-11-13-15-17-19-21-23-26-32-30-34-29-25-28-33(36(34)35(31-32)40(37,38)39)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
InChIKeyKQVBMKSRCGDISH-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

barium(2+);bis(3,8-di(heptadecyl)naphthalene-1-sulfonate)
CID 101319319
calcium bis(3,8-dihexylnaphthalene-1-sulfonate)
CID 101324544
potassium 6,8-didodecylnaphthalene-1-sulfonate
CID 101322690
potassium 6,8-dihexylnaphthalene-1-sulfonate
CID 101322564
barium(2+);bis(6,8-dioctadecylnaphthalene-1-sulfonate)
CID 101319378
calcium bis(6,8-didecylnaphthalene-1-sulfonate)
CID 101324631
potassium 8-dodecylnaphthalene-1-sulfonate
CID 101317233
potassium 8-heptylnaphthalene-1-sulfonate
CID 101317166
sodium 8-hexylnaphthalene-1-sulfonate
CID 101315168
sodium 8-tridecylnaphthalene-1-sulfonate
CID 101317063
calcium bis(8-decylnaphthalene-1-sulfonate)
CID 101317395
bis(3,5-di(nonyl)naphthalene-1-sulfonate);lead(2+)
CID 101310039

Frequently Asked Questions

What is the IUPAC name of potassium 3,8-di(tridecyl)naphthalene-1-sulfonate?
The IUPAC name of potassium 3,8-di(tridecyl)naphthalene-1-sulfonate (CID 101322702) is potassium 3,8-di(tridecyl)naphthalene-1-sulfonate.
What is the SMILES notation for potassium 3,8-di(tridecyl)naphthalene-1-sulfonate?
The canonical SMILES for potassium 3,8-di(tridecyl)naphthalene-1-sulfonate is CCCCCCCCCCCCCc1cc(S(=O)(=O)[O-])c2c(CCCCCCCCCCCCC)cccc2c1.[K+].
What is the InChIKey of potassium 3,8-di(tridecyl)naphthalene-1-sulfonate?
The InChIKey is KQVBMKSRCGDISH-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H60O3S.K/c1-3-5-7-9-11-13-15-17-19-21-23-26-32-30-34-29-25-28-33(36(34)35(31-32)40(37,38)39)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 3,8-di(tridecyl)naphthalene-1-sulfonate?
potassium 3,8-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 3,8-di(tridecyl)naphthalene-1-sulfonate is sourced from PubChem (CID 101322702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).