potassium 8-dodecylnaphthalene-1-sulfonate

C22H31KO3S — CID 101317233

IUPACpotassium 8-dodecylnaphthalene-1-sulfonate
SMILESCCCCCCCCCCCCc1cccc2cccc(S(=O)(=O)[O-])c12.[K+]
InChIInChI=1S/C22H32O3S.K/c1-2-3-4-5-6-7-8-9-10-11-14-19-15-12-16-20-17-13-18-21(22(19)20)26(23,24)25;/h12-13,15-18H,2-11,14H2,1H3,(H,23,24,25);/q;+1/p-1
InChIKeyVRSDQVWBIYOYBD-UHFFFAOYSA-M
MW414.65 g/mol
LogP3.21
Rot. Bonds12

About potassium 8-dodecylnaphthalene-1-sulfonate

potassium 8-dodecylnaphthalene-1-sulfonate (PubChem CID 101317233) has the molecular formula C22H31KO3S and a molecular weight of 414.65 g/mol. Its IUPAC name is potassium 8-dodecylnaphthalene-1-sulfonate.

Molecular Properties

Compound Namepotassium 8-dodecylnaphthalene-1-sulfonate
PubChem CID101317233
Molecular FormulaC22H31KO3S
Molecular Weight414.65 g/mol
Exact Mass414.16
IUPAC Namepotassium 8-dodecylnaphthalene-1-sulfonate
SMILESCCCCCCCCCCCCc1cccc2cccc(S(=O)(=O)[O-])c12.[K+]
InChIInChI=1S/C22H32O3S.K/c1-2-3-4-5-6-7-8-9-10-11-14-19-15-12-16-20-17-13-18-21(22(19)20)26(23,24)25;/h12-13,15-18H,2-11,14H2,1H3,(H,23,24,25);/q;+1/p-1
InChIKeyVRSDQVWBIYOYBD-UHFFFAOYSA-M
XLogP3.21
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.65
LogP ≤ 53.21
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 8-heptylnaphthalene-1-sulfonate
CID 101317166
sodium 8-tridecylnaphthalene-1-sulfonate
CID 101317063
calcium bis(8-decylnaphthalene-1-sulfonate)
CID 101317395
sodium 8-hexylnaphthalene-1-sulfonate
CID 101315168
potassium 6,8-dihexylnaphthalene-1-sulfonate
CID 101322564
potassium 3,8-di(tridecyl)naphthalene-1-sulfonate
CID 101322702
potassium 6,8-didodecylnaphthalene-1-sulfonate
CID 101322690
potassium 2-heptacosylbenzenesulfonate
CID 101306322
potassium 2-heptatriacontylbenzenesulfonate
CID 101306496
calcium bis(5,8-di(tetradecyl)naphthalene-1-sulfonate)
CID 101324713
calcium bis(3,8-dihexylnaphthalene-1-sulfonate)
CID 101324544
barium(2+);bis(6,8-dioctadecylnaphthalene-1-sulfonate)
CID 101319378

Frequently Asked Questions

What is the IUPAC name of potassium 8-dodecylnaphthalene-1-sulfonate?
The IUPAC name of potassium 8-dodecylnaphthalene-1-sulfonate (CID 101317233) is potassium 8-dodecylnaphthalene-1-sulfonate.
What is the SMILES notation for potassium 8-dodecylnaphthalene-1-sulfonate?
The canonical SMILES for potassium 8-dodecylnaphthalene-1-sulfonate is CCCCCCCCCCCCc1cccc2cccc(S(=O)(=O)[O-])c12.[K+].
What is the InChIKey of potassium 8-dodecylnaphthalene-1-sulfonate?
The InChIKey is VRSDQVWBIYOYBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H32O3S.K/c1-2-3-4-5-6-7-8-9-10-11-14-19-15-12-16-20-17-13-18-21(22(19)20)26(23,24)25;/h12-13,15-18H,2-11,14H2,1H3,(H,23,24,25);/q;+1/p-1.
What are the key properties of potassium 8-dodecylnaphthalene-1-sulfonate?
potassium 8-dodecylnaphthalene-1-sulfonate has a molecular weight of 414.65 g/mol, XLogP of 3.21, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 8-dodecylnaphthalene-1-sulfonate is sourced from PubChem (CID 101317233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).