potassium 5,7-di(nonyl)naphthalene-1-sulfonate

C28H43KO3S — CID 101322624

IUPACpotassium 5,7-di(nonyl)naphthalene-1-sulfonate
SMILESCCCCCCCCCc1cc(CCCCCCCCC)c2cccc(S(=O)(=O)[O-])c2c1.[K+]
InChIInChI=1S/C28H44O3S.K/c1-3-5-7-9-11-13-15-18-24-22-25(19-16-14-12-10-8-6-4-2)26-20-17-21-28(27(26)23-24)32(29,30)31;/h17,20-23H,3-16,18-19H2,1-2H3,(H,29,30,31);/q;+1/p-1
InChIKeySERARPILSKDNMF-UHFFFAOYSA-M
MW498.81 g/mol
LogP5.33
Rot. Bonds17

About potassium 5,7-di(nonyl)naphthalene-1-sulfonate

potassium 5,7-di(nonyl)naphthalene-1-sulfonate (PubChem CID 101322624) has the molecular formula C28H43KO3S and a molecular weight of 498.81 g/mol. Its IUPAC name is potassium 5,7-di(nonyl)naphthalene-1-sulfonate.

Molecular Properties

Compound Namepotassium 5,7-di(nonyl)naphthalene-1-sulfonate
PubChem CID101322624
Molecular FormulaC28H43KO3S
Molecular Weight498.81 g/mol
Exact Mass498.26
IUPAC Namepotassium 5,7-di(nonyl)naphthalene-1-sulfonate
SMILESCCCCCCCCCc1cc(CCCCCCCCC)c2cccc(S(=O)(=O)[O-])c2c1.[K+]
InChIInChI=1S/C28H44O3S.K/c1-3-5-7-9-11-13-15-18-24-22-25(19-16-14-12-10-8-6-4-2)26-20-17-21-28(27(26)23-24)32(29,30)31;/h17,20-23H,3-16,18-19H2,1-2H3,(H,29,30,31);/q;+1/p-1
InChIKeySERARPILSKDNMF-UHFFFAOYSA-M
XLogP5.33
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.81
LogP ≤ 55.33
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

calcium bis(5,7-dioctylnaphthalene-1-sulfonate)
CID 101324591
potassium 5-nonylnaphthalene-1-sulfonate
CID 101317189
bis(3,5-di(nonyl)naphthalene-1-sulfonate);lead(2+)
CID 101310039
potassium 6,8-dihexylnaphthalene-1-sulfonate
CID 101322564
potassium 6,8-didodecylnaphthalene-1-sulfonate
CID 101322690
sodium 4,7-didodecylnaphthalene-1-sulfonate
CID 101324381
sodium 4,7-di(tridecyl)naphthalene-1-sulfonate
CID 101324402
barium(2+);bis(4,7-di(tetradecyl)naphthalene-1-sulfonate)
CID 101319202
potassium 4-octylnaphthalene-1-sulfonate
CID 101317175
sodium 7-tetradecylnaphthalene-1-sulfonate
CID 101317075
potassium 6,7-dioctylnaphthalene-1-sulfonate
CID 101322605
calcium bis(6,8-didecylnaphthalene-1-sulfonate)
CID 101324631

Frequently Asked Questions

What is the IUPAC name of potassium 5,7-di(nonyl)naphthalene-1-sulfonate?
The IUPAC name of potassium 5,7-di(nonyl)naphthalene-1-sulfonate (CID 101322624) is potassium 5,7-di(nonyl)naphthalene-1-sulfonate.
What is the SMILES notation for potassium 5,7-di(nonyl)naphthalene-1-sulfonate?
The canonical SMILES for potassium 5,7-di(nonyl)naphthalene-1-sulfonate is CCCCCCCCCc1cc(CCCCCCCCC)c2cccc(S(=O)(=O)[O-])c2c1.[K+].
What is the InChIKey of potassium 5,7-di(nonyl)naphthalene-1-sulfonate?
The InChIKey is SERARPILSKDNMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H44O3S.K/c1-3-5-7-9-11-13-15-18-24-22-25(19-16-14-12-10-8-6-4-2)26-20-17-21-28(27(26)23-24)32(29,30)31;/h17,20-23H,3-16,18-19H2,1-2H3,(H,29,30,31);/q;+1/p-1.
What are the key properties of potassium 5,7-di(nonyl)naphthalene-1-sulfonate?
potassium 5,7-di(nonyl)naphthalene-1-sulfonate has a molecular weight of 498.81 g/mol, XLogP of 5.33, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5,7-di(nonyl)naphthalene-1-sulfonate is sourced from PubChem (CID 101322624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).