potassium 3,7-diheptylnaphthalene-2-sulfonate

C24H35KO3S — CID 101323998

IUPACpotassium 3,7-diheptylnaphthalene-2-sulfonate
SMILESCCCCCCCc1ccc2cc(CCCCCCC)c(S(=O)(=O)[O-])cc2c1.[K+]
InChIInChI=1S/C24H36O3S.K/c1-3-5-7-9-11-13-20-15-16-21-18-22(14-12-10-8-6-4-2)24(28(25,26)27)19-23(21)17-20;/h15-19H,3-14H2,1-2H3,(H,25,26,27);/q;+1/p-1
InChIKeyTXECKUGLFKKPJT-UHFFFAOYSA-M
MW442.71 g/mol
LogP3.77
Rot. Bonds13

About potassium 3,7-diheptylnaphthalene-2-sulfonate

potassium 3,7-diheptylnaphthalene-2-sulfonate (PubChem CID 101323998) has the molecular formula C24H35KO3S and a molecular weight of 442.71 g/mol. Its IUPAC name is potassium 3,7-diheptylnaphthalene-2-sulfonate.

Molecular Properties

Compound Namepotassium 3,7-diheptylnaphthalene-2-sulfonate
PubChem CID101323998
Molecular FormulaC24H35KO3S
Molecular Weight442.71 g/mol
Exact Mass442.19
IUPAC Namepotassium 3,7-diheptylnaphthalene-2-sulfonate
SMILESCCCCCCCc1ccc2cc(CCCCCCC)c(S(=O)(=O)[O-])cc2c1.[K+]
InChIInChI=1S/C24H36O3S.K/c1-3-5-7-9-11-13-20-15-16-21-18-22(14-12-10-8-6-4-2)24(28(25,26)27)19-23(21)17-20;/h15-19H,3-14H2,1-2H3,(H,25,26,27);/q;+1/p-1
InChIKeyTXECKUGLFKKPJT-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

potassium 3,7-di(undecyl)naphthalene-2-sulfonate
CID 101324082
potassium 3,7-didodecylnaphthalene-2-sulfonate
CID 101324103
barium(2+);bis(3,6-di(pentadecyl)naphthalene-2-sulfonate)
CID 101319732
calcium bis(3,7-dibutylnaphthalene-2-sulfonate)
CID 101325276
3,6-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319649
3,7-di(heptadecyl)naphthalene-2-sulfonic acid
CID 101319819
potassium 7-tetradecylnaphthalene-2-sulfonate
CID 101317266
potassium 3,7-di(undecyl)naphthalene-1-sulfonate
CID 101322659
potassium 6,7-di(undecyl)naphthalene-2-sulfonate
CID 101324091
calcium bis(3,7-diheptylnaphthalene-1-sulfonate)
CID 101324564
sodium 3,7-di(tridecyl)naphthalene-1-sulfonate
CID 101324398
barium(2+);bis(3,7-didodecylnaphthalene-1-sulfonate)
CID 101319113

Frequently Asked Questions

What is the IUPAC name of potassium 3,7-diheptylnaphthalene-2-sulfonate?
The IUPAC name of potassium 3,7-diheptylnaphthalene-2-sulfonate (CID 101323998) is potassium 3,7-diheptylnaphthalene-2-sulfonate.
What is the SMILES notation for potassium 3,7-diheptylnaphthalene-2-sulfonate?
The canonical SMILES for potassium 3,7-diheptylnaphthalene-2-sulfonate is CCCCCCCc1ccc2cc(CCCCCCC)c(S(=O)(=O)[O-])cc2c1.[K+].
What is the InChIKey of potassium 3,7-diheptylnaphthalene-2-sulfonate?
The InChIKey is TXECKUGLFKKPJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H36O3S.K/c1-3-5-7-9-11-13-20-15-16-21-18-22(14-12-10-8-6-4-2)24(28(25,26)27)19-23(21)17-20;/h15-19H,3-14H2,1-2H3,(H,25,26,27);/q;+1/p-1.
What are the key properties of potassium 3,7-diheptylnaphthalene-2-sulfonate?
potassium 3,7-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 3,7-diheptylnaphthalene-2-sulfonate is sourced from PubChem (CID 101323998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).