potassium 6,8-didodecylnaphthalene-1-sulfonate

C34H55KO3S — CID 101322690

IUPACpotassium 6,8-didodecylnaphthalene-1-sulfonate
SMILESCCCCCCCCCCCCc1cc(CCCCCCCCCCCC)c2c(S(=O)(=O)[O-])cccc2c1.[K+]
InChIInChI=1S/C34H56O3S.K/c1-3-5-7-9-11-13-15-17-19-21-24-30-28-31(25-22-20-18-16-14-12-10-8-6-4-2)34-32(29-30)26-23-27-33(34)38(35,36)37;/h23,26-29H,3-22,24-25H2,1-2H3,(H,35,36,37);/q;+1/p-1
InChIKeyQUJBYTTWOSUEMF-UHFFFAOYSA-M
MW582.98 g/mol
LogP7.67
Rot. Bonds23

About potassium 6,8-didodecylnaphthalene-1-sulfonate

potassium 6,8-didodecylnaphthalene-1-sulfonate (PubChem CID 101322690) has the molecular formula C34H55KO3S and a molecular weight of 582.98 g/mol. Its IUPAC name is potassium 6,8-didodecylnaphthalene-1-sulfonate.

Molecular Properties

Compound Namepotassium 6,8-didodecylnaphthalene-1-sulfonate
PubChem CID101322690
Molecular FormulaC34H55KO3S
Molecular Weight582.98 g/mol
Exact Mass582.35
IUPAC Namepotassium 6,8-didodecylnaphthalene-1-sulfonate
SMILESCCCCCCCCCCCCc1cc(CCCCCCCCCCCC)c2c(S(=O)(=O)[O-])cccc2c1.[K+]
InChIInChI=1S/C34H56O3S.K/c1-3-5-7-9-11-13-15-17-19-21-24-30-28-31(25-22-20-18-16-14-12-10-8-6-4-2)34-32(29-30)26-23-27-33(34)38(35,36)37;/h23,26-29H,3-22,24-25H2,1-2H3,(H,35,36,37);/q;+1/p-1
InChIKeyQUJBYTTWOSUEMF-UHFFFAOYSA-M
XLogP7.67
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.98
LogP ≤ 57.67
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 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 3,8-di(tridecyl)naphthalene-1-sulfonate
CID 101322702
barium(2+);bis(3,8-di(heptadecyl)naphthalene-1-sulfonate)
CID 101319319
calcium bis(3,8-dihexylnaphthalene-1-sulfonate)
CID 101324544
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
sodium 8-methoxy-6-tetradecylnaphthalene-1-sulfonate
CID 101310384

Frequently Asked Questions

What is the IUPAC name of potassium 6,8-didodecylnaphthalene-1-sulfonate?
The IUPAC name of potassium 6,8-didodecylnaphthalene-1-sulfonate (CID 101322690) is potassium 6,8-didodecylnaphthalene-1-sulfonate.
What is the SMILES notation for potassium 6,8-didodecylnaphthalene-1-sulfonate?
The canonical SMILES for potassium 6,8-didodecylnaphthalene-1-sulfonate is CCCCCCCCCCCCc1cc(CCCCCCCCCCCC)c2c(S(=O)(=O)[O-])cccc2c1.[K+].
What is the InChIKey of potassium 6,8-didodecylnaphthalene-1-sulfonate?
The InChIKey is QUJBYTTWOSUEMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H56O3S.K/c1-3-5-7-9-11-13-15-17-19-21-24-30-28-31(25-22-20-18-16-14-12-10-8-6-4-2)34-32(29-30)26-23-27-33(34)38(35,36)37;/h23,26-29H,3-22,24-25H2,1-2H3,(H,35,36,37);/q;+1/p-1.
What are the key properties of potassium 6,8-didodecylnaphthalene-1-sulfonate?
potassium 6,8-didodecylnaphthalene-1-sulfonate has a molecular weight of 582.98 g/mol, XLogP of 7.67, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 6,8-didodecylnaphthalene-1-sulfonate is sourced from PubChem (CID 101322690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).