potassium 4,7-diheptylnaphthalene-2-sulfonate

C24H35KO3S — CID 101324002

IUPACpotassium 4,7-diheptylnaphthalene-2-sulfonate
SMILESCCCCCCCc1ccc2c(CCCCCCC)cc(S(=O)(=O)[O-])cc2c1.[K+]
InChIInChI=1S/C24H36O3S.K/c1-3-5-7-9-11-13-20-15-16-24-21(14-12-10-8-6-4-2)18-23(28(25,26)27)19-22(24)17-20;/h15-19H,3-14H2,1-2H3,(H,25,26,27);/q;+1/p-1
InChIKeyOSQGZCAWQOHOJG-UHFFFAOYSA-M
MW442.71 g/mol
LogP3.77
Rot. Bonds13

About potassium 4,7-diheptylnaphthalene-2-sulfonate

potassium 4,7-diheptylnaphthalene-2-sulfonate (PubChem CID 101324002) has the molecular formula C24H35KO3S and a molecular weight of 442.71 g/mol. Its IUPAC name is potassium 4,7-diheptylnaphthalene-2-sulfonate.

Molecular Properties

Compound Namepotassium 4,7-diheptylnaphthalene-2-sulfonate
PubChem CID101324002
Molecular FormulaC24H35KO3S
Molecular Weight442.71 g/mol
Exact Mass442.19
IUPAC Namepotassium 4,7-diheptylnaphthalene-2-sulfonate
SMILESCCCCCCCc1ccc2c(CCCCCCC)cc(S(=O)(=O)[O-])cc2c1.[K+]
InChIInChI=1S/C24H36O3S.K/c1-3-5-7-9-11-13-20-15-16-24-21(14-12-10-8-6-4-2)18-23(28(25,26)27)19-22(24)17-20;/h15-19H,3-14H2,1-2H3,(H,25,26,27);/q;+1/p-1
InChIKeyOSQGZCAWQOHOJG-UHFFFAOYSA-M
XLogP3.77
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.71
LogP ≤ 53.77
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

sodium 4,6-dihexylnaphthalene-2-sulfonate
CID 101325027
barium(2+);bis(4,6-dioctadecylnaphthalene-2-sulfonate)
CID 101319866
sodium 5,7-dipentylnaphthalene-2-sulfonate
CID 101325010
calcium bis(4,6-dipentylnaphthalene-2-sulfonate)
CID 101325300
4,7-dipentylnaphthalene-2-sulfonic acid
CID 101323953
potassium 4-hexylnaphthalene-2-sulfonate
CID 101317155
potassium 4-decylnaphthalene-2-sulfonate
CID 101317209
potassium 7-tetradecylnaphthalene-2-sulfonate
CID 101317266
potassium 6,8-di(tetradecyl)naphthalene-2-sulfonate
CID 101324155
potassium 5-tetradecylnaphthalene-2-sulfonate
CID 101317264
barium(2+);bis(6,8-dioctylnaphthalene-2-sulfonate)
CID 101319504
sodium 3,6-didecylnaphthalene-1-sulfonate
CID 101324336

Frequently Asked Questions

What is the IUPAC name of potassium 4,7-diheptylnaphthalene-2-sulfonate?
The IUPAC name of potassium 4,7-diheptylnaphthalene-2-sulfonate (CID 101324002) is potassium 4,7-diheptylnaphthalene-2-sulfonate.
What is the SMILES notation for potassium 4,7-diheptylnaphthalene-2-sulfonate?
The canonical SMILES for potassium 4,7-diheptylnaphthalene-2-sulfonate is CCCCCCCc1ccc2c(CCCCCCC)cc(S(=O)(=O)[O-])cc2c1.[K+].
What is the InChIKey of potassium 4,7-diheptylnaphthalene-2-sulfonate?
The InChIKey is OSQGZCAWQOHOJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H36O3S.K/c1-3-5-7-9-11-13-20-15-16-24-21(14-12-10-8-6-4-2)18-23(28(25,26)27)19-22(24)17-20;/h15-19H,3-14H2,1-2H3,(H,25,26,27);/q;+1/p-1.
What are the key properties of potassium 4,7-diheptylnaphthalene-2-sulfonate?
potassium 4,7-diheptylnaphthalene-2-sulfonate has a molecular weight of 442.71 g/mol, XLogP of 3.77, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4,7-diheptylnaphthalene-2-sulfonate is sourced from PubChem (CID 101324002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).