potassium 2,4-dihexylnaphthalene-1-sulfonate

C22H31KO3S — CID 101322546

IUPACpotassium 2,4-dihexylnaphthalene-1-sulfonate
SMILESCCCCCCc1cc(CCCCCC)c2ccccc2c1S(=O)(=O)[O-].[K+]
InChIInChI=1S/C22H32O3S.K/c1-3-5-7-9-13-18-17-19(14-10-8-6-4-2)22(26(23,24)25)21-16-12-11-15-20(18)21;/h11-12,15-17H,3-10,13-14H2,1-2H3,(H,23,24,25);/q;+1/p-1
InChIKeyBKXSQXLQAZQEID-UHFFFAOYSA-M
MW414.65 g/mol
LogP2.99
Rot. Bonds11

About potassium 2,4-dihexylnaphthalene-1-sulfonate

potassium 2,4-dihexylnaphthalene-1-sulfonate (PubChem CID 101322546) has the molecular formula C22H31KO3S and a molecular weight of 414.65 g/mol. Its IUPAC name is potassium 2,4-dihexylnaphthalene-1-sulfonate.

Molecular Properties

Compound Namepotassium 2,4-dihexylnaphthalene-1-sulfonate
PubChem CID101322546
Molecular FormulaC22H31KO3S
Molecular Weight414.65 g/mol
Exact Mass414.16
IUPAC Namepotassium 2,4-dihexylnaphthalene-1-sulfonate
SMILESCCCCCCc1cc(CCCCCC)c2ccccc2c1S(=O)(=O)[O-].[K+]
InChIInChI=1S/C22H32O3S.K/c1-3-5-7-9-13-18-17-19(14-10-8-6-4-2)22(26(23,24)25)21-16-12-11-15-20(18)21;/h11-12,15-17H,3-10,13-14H2,1-2H3,(H,23,24,25);/q;+1/p-1
InChIKeyBKXSQXLQAZQEID-UHFFFAOYSA-M
XLogP2.99
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.65
LogP ≤ 52.99
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 2,4-di(tridecyl)naphthalene-1-sulfonate
CID 101322693
potassium 2,4-dioctylnaphthalene-1-sulfonate
CID 101322588
barium(2+);bis(2,4-diheptylnaphthalene-1-sulfonate)
CID 101318938
calcium bis(2,4-dihexylnaphthalene-1-sulfonate)
CID 101324535
sodium 2,4-di(undecyl)naphthalene-1-sulfonate
CID 101324350
2,4-di(undecyl)naphthalene-1-sulfonic acid
CID 101319059
calcium bis(2,5-dihexylnaphthalene-1-sulfonate)
CID 101324536
sodium 2,5-di(tridecyl)naphthalene-1-sulfonate
CID 101324391
sodium 2-docosylnaphthalene-1-sulfonate
CID 23675364
cobalt(2+);bis(2-dodecylnaphthalene-1-sulfonate)
CID 21277425
calcium bis(1,3-dioctylnaphthalene-2-sulfonate)
CID 101325351
barium(2+);bis(1,3-di(nonyl)naphthalene-2-sulfonate)
CID 101309966

Frequently Asked Questions

What is the IUPAC name of potassium 2,4-dihexylnaphthalene-1-sulfonate?
The IUPAC name of potassium 2,4-dihexylnaphthalene-1-sulfonate (CID 101322546) is potassium 2,4-dihexylnaphthalene-1-sulfonate.
What is the SMILES notation for potassium 2,4-dihexylnaphthalene-1-sulfonate?
The canonical SMILES for potassium 2,4-dihexylnaphthalene-1-sulfonate is CCCCCCc1cc(CCCCCC)c2ccccc2c1S(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 2,4-dihexylnaphthalene-1-sulfonate?
The InChIKey is BKXSQXLQAZQEID-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H32O3S.K/c1-3-5-7-9-13-18-17-19(14-10-8-6-4-2)22(26(23,24)25)21-16-12-11-15-20(18)21;/h11-12,15-17H,3-10,13-14H2,1-2H3,(H,23,24,25);/q;+1/p-1.
What are the key properties of potassium 2,4-dihexylnaphthalene-1-sulfonate?
potassium 2,4-dihexylnaphthalene-1-sulfonate has a molecular weight of 414.65 g/mol, XLogP of 2.99, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2,4-dihexylnaphthalene-1-sulfonate is sourced from PubChem (CID 101322546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).