potassium 3,7-di(undecyl)naphthalene-1-sulfonate

C32H51KO3S — CID 101322659

IUPACpotassium 3,7-di(undecyl)naphthalene-1-sulfonate
SMILESCCCCCCCCCCCc1cc(S(=O)(=O)[O-])c2cc(CCCCCCCCCCC)ccc2c1.[K+]
InChIInChI=1S/C32H52O3S.K/c1-3-5-7-9-11-13-15-17-19-21-28-23-24-30-25-29(27-32(31(30)26-28)36(33,34)35)22-20-18-16-14-12-10-8-6-4-2;/h23-27H,3-22H2,1-2H3,(H,33,34,35);/q;+1/p-1
InChIKeyCBGDJEWSGNOOTR-UHFFFAOYSA-M
MW554.92 g/mol
LogP6.89
Rot. Bonds21

About potassium 3,7-di(undecyl)naphthalene-1-sulfonate

potassium 3,7-di(undecyl)naphthalene-1-sulfonate (PubChem CID 101322659) has the molecular formula C32H51KO3S and a molecular weight of 554.92 g/mol. Its IUPAC name is potassium 3,7-di(undecyl)naphthalene-1-sulfonate.

Molecular Properties

Compound Namepotassium 3,7-di(undecyl)naphthalene-1-sulfonate
PubChem CID101322659
Molecular FormulaC32H51KO3S
Molecular Weight554.92 g/mol
Exact Mass554.32
IUPAC Namepotassium 3,7-di(undecyl)naphthalene-1-sulfonate
SMILESCCCCCCCCCCCc1cc(S(=O)(=O)[O-])c2cc(CCCCCCCCCCC)ccc2c1.[K+]
InChIInChI=1S/C32H52O3S.K/c1-3-5-7-9-11-13-15-17-19-21-28-23-24-30-25-29(27-32(31(30)26-28)36(33,34)35)22-20-18-16-14-12-10-8-6-4-2;/h23-27H,3-22H2,1-2H3,(H,33,34,35);/q;+1/p-1
InChIKeyCBGDJEWSGNOOTR-UHFFFAOYSA-M
XLogP6.89
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.92
LogP ≤ 56.89
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

barium(2+);bis(3,7-didodecylnaphthalene-1-sulfonate)
CID 101319113
calcium bis(3,7-dihexylnaphthalene-1-sulfonate)
CID 101324543
barium(2+);bis(3,7-di(heptadecyl)naphthalene-1-sulfonate)
CID 101319317
sodium 3,7-di(tridecyl)naphthalene-1-sulfonate
CID 101324398
calcium bis(3,7-diheptylnaphthalene-1-sulfonate)
CID 101324564
calcium bis(3,6-di(undecyl)naphthalene-1-sulfonate)
CID 101324641
calcium bis(3,6-di(nonyl)naphthalene-1-sulfonate)
CID 101324601
sodium 3,6-didecylnaphthalene-1-sulfonate
CID 101324336
3,7-di(tetradecyl)naphthalene-1-sulfonic acid
CID 101319195
calcium bis(3-decylnaphthalene-1-sulfonate)
CID 101317390
sodium 7-tetradecylnaphthalene-1-sulfonate
CID 101317075
sodium 3,6-dibutylnaphthalene-1-sulfonate
CID 23662405

Frequently Asked Questions

What is the IUPAC name of potassium 3,7-di(undecyl)naphthalene-1-sulfonate?
The IUPAC name of potassium 3,7-di(undecyl)naphthalene-1-sulfonate (CID 101322659) is potassium 3,7-di(undecyl)naphthalene-1-sulfonate.
What is the SMILES notation for potassium 3,7-di(undecyl)naphthalene-1-sulfonate?
The canonical SMILES for potassium 3,7-di(undecyl)naphthalene-1-sulfonate is CCCCCCCCCCCc1cc(S(=O)(=O)[O-])c2cc(CCCCCCCCCCC)ccc2c1.[K+].
What is the InChIKey of potassium 3,7-di(undecyl)naphthalene-1-sulfonate?
The InChIKey is CBGDJEWSGNOOTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H52O3S.K/c1-3-5-7-9-11-13-15-17-19-21-28-23-24-30-25-29(27-32(31(30)26-28)36(33,34)35)22-20-18-16-14-12-10-8-6-4-2;/h23-27H,3-22H2,1-2H3,(H,33,34,35);/q;+1/p-1.
What are the key properties of potassium 3,7-di(undecyl)naphthalene-1-sulfonate?
potassium 3,7-di(undecyl)naphthalene-1-sulfonate has a molecular weight of 554.92 g/mol, XLogP of 6.89, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3,7-di(undecyl)naphthalene-1-sulfonate is sourced from PubChem (CID 101322659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).