potassium 4-hexylnaphthalene-2-sulfonate

C16H19KO3S — CID 101317155

IUPACpotassium 4-hexylnaphthalene-2-sulfonate
SMILESCCCCCCc1cc(S(=O)(=O)[O-])cc2ccccc12.[K+]
InChIInChI=1S/C16H20O3S.K/c1-2-3-4-5-8-13-11-15(20(17,18)19)12-14-9-6-7-10-16(13)14;/h6-7,9-12H,2-5,8H2,1H3,(H,17,18,19);/q;+1/p-1
InChIKeyYOMHEXPDYAJKFS-UHFFFAOYSA-M
MW330.49 g/mol
LogP0.87
Rot. Bonds6

About potassium 4-hexylnaphthalene-2-sulfonate

potassium 4-hexylnaphthalene-2-sulfonate (PubChem CID 101317155) has the molecular formula C16H19KO3S and a molecular weight of 330.49 g/mol. Its IUPAC name is potassium 4-hexylnaphthalene-2-sulfonate.

Molecular Properties

Compound Namepotassium 4-hexylnaphthalene-2-sulfonate
PubChem CID101317155
Molecular FormulaC16H19KO3S
Molecular Weight330.49 g/mol
Exact Mass330.07
IUPAC Namepotassium 4-hexylnaphthalene-2-sulfonate
SMILESCCCCCCc1cc(S(=O)(=O)[O-])cc2ccccc12.[K+]
InChIInChI=1S/C16H20O3S.K/c1-2-3-4-5-8-13-11-15(20(17,18)19)12-14-9-6-7-10-16(13)14;/h6-7,9-12H,2-5,8H2,1H3,(H,17,18,19);/q;+1/p-1
InChIKeyYOMHEXPDYAJKFS-UHFFFAOYSA-M
XLogP0.87
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 50.87
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 4-decylnaphthalene-2-sulfonate
CID 101317209
potassium 5-tetradecylnaphthalene-2-sulfonate
CID 101317264
potassium 4,7-diheptylnaphthalene-2-sulfonate
CID 101324002
barium(2+);bis(4,6-dioctadecylnaphthalene-2-sulfonate)
CID 101319866
sodium 4,6-dihexylnaphthalene-2-sulfonate
CID 101325027
calcium bis(4,8-didodecylnaphthalene-2-sulfonate)
CID 101325446
barium(2+);bis(4,8-didodecylnaphthalene-2-sulfonate)
CID 101319618
calcium bis(4,6-dipentylnaphthalene-2-sulfonate)
CID 101325300
barium(2+);bis(4,5-didecylnaphthalene-2-sulfonate)
CID 101319530
sodium 4,8-dipentylnaphthalene-2-sulfonate
CID 101325008
potassium 2,4-di(tridecyl)naphthalene-1-sulfonate
CID 101322693
potassium 2,4-dioctylnaphthalene-1-sulfonate
CID 101322588

Frequently Asked Questions

What is the IUPAC name of potassium 4-hexylnaphthalene-2-sulfonate?
The IUPAC name of potassium 4-hexylnaphthalene-2-sulfonate (CID 101317155) is potassium 4-hexylnaphthalene-2-sulfonate.
What is the SMILES notation for potassium 4-hexylnaphthalene-2-sulfonate?
The canonical SMILES for potassium 4-hexylnaphthalene-2-sulfonate is CCCCCCc1cc(S(=O)(=O)[O-])cc2ccccc12.[K+].
What is the InChIKey of potassium 4-hexylnaphthalene-2-sulfonate?
The InChIKey is YOMHEXPDYAJKFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20O3S.K/c1-2-3-4-5-8-13-11-15(20(17,18)19)12-14-9-6-7-10-16(13)14;/h6-7,9-12H,2-5,8H2,1H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of potassium 4-hexylnaphthalene-2-sulfonate?
potassium 4-hexylnaphthalene-2-sulfonate has a molecular weight of 330.49 g/mol, XLogP of 0.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-hexylnaphthalene-2-sulfonate is sourced from PubChem (CID 101317155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).