potassium 5,6-di(tetradecyl)naphthalene-2-sulfonate

C38H63KO3S — CID 101324151

IUPACpotassium 5,6-di(tetradecyl)naphthalene-2-sulfonate
SMILESCCCCCCCCCCCCCCc1ccc2cc(S(=O)(=O)[O-])ccc2c1CCCCCCCCCCCCCC.[K+]
InChIInChI=1S/C38H64O3S.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34-29-30-35-33-36(42(39,40)41)31-32-38(35)37(34)28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h29-33H,3-28H2,1-2H3,(H,39,40,41);/q;+1/p-1
InChIKeyOJXBNQFDKBZFRM-UHFFFAOYSA-M
MW639.08 g/mol
LogP9.24
Rot. Bonds27

About potassium 5,6-di(tetradecyl)naphthalene-2-sulfonate

potassium 5,6-di(tetradecyl)naphthalene-2-sulfonate (PubChem CID 101324151) has the molecular formula C38H63KO3S and a molecular weight of 639.08 g/mol. Its IUPAC name is potassium 5,6-di(tetradecyl)naphthalene-2-sulfonate.

Molecular Properties

Compound Namepotassium 5,6-di(tetradecyl)naphthalene-2-sulfonate
PubChem CID101324151
Molecular FormulaC38H63KO3S
Molecular Weight639.08 g/mol
Exact Mass638.41
IUPAC Namepotassium 5,6-di(tetradecyl)naphthalene-2-sulfonate
SMILESCCCCCCCCCCCCCCc1ccc2cc(S(=O)(=O)[O-])ccc2c1CCCCCCCCCCCCCC.[K+]
InChIInChI=1S/C38H64O3S.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34-29-30-35-33-36(42(39,40)41)31-32-38(35)37(34)28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h29-33H,3-28H2,1-2H3,(H,39,40,41);/q;+1/p-1
InChIKeyOJXBNQFDKBZFRM-UHFFFAOYSA-M
XLogP9.24
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.08
LogP ≤ 59.24
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 5,6-dioctylnaphthalene-2-sulfonate
CID 101325072
calcium bis(5,6-di(tetradecyl)naphthalene-2-sulfonate)
CID 101325489
sodium 5,6-dihexylnaphthalene-2-sulfonate
CID 101325030
potassium 5,6-dibutylnaphthalene-2-sulfonate
CID 101323916
potassium 7,8-didodecylnaphthalene-2-sulfonate
CID 101324114
5,6-di(pentadecyl)naphthalene-2-sulfonic acid
CID 101319747
5,6-di(undecyl)naphthalene-2-sulfonic acid
CID 101319581
5,6-di(heptadecyl)naphthalene-2-sulfonic acid
CID 101319831
potassium 5-tetradecylnaphthalene-2-sulfonate
CID 101317264
potassium 6,7-di(undecyl)naphthalene-2-sulfonate
CID 101324091
potassium 5,8-dihexylnaphthalene-2-sulfonate
CID 101323985
CID 101310112
CID 101310112

Frequently Asked Questions

What is the IUPAC name of potassium 5,6-di(tetradecyl)naphthalene-2-sulfonate?
The IUPAC name of potassium 5,6-di(tetradecyl)naphthalene-2-sulfonate (CID 101324151) is potassium 5,6-di(tetradecyl)naphthalene-2-sulfonate.
What is the SMILES notation for potassium 5,6-di(tetradecyl)naphthalene-2-sulfonate?
The canonical SMILES for potassium 5,6-di(tetradecyl)naphthalene-2-sulfonate is CCCCCCCCCCCCCCc1ccc2cc(S(=O)(=O)[O-])ccc2c1CCCCCCCCCCCCCC.[K+].
What is the InChIKey of potassium 5,6-di(tetradecyl)naphthalene-2-sulfonate?
The InChIKey is OJXBNQFDKBZFRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H64O3S.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34-29-30-35-33-36(42(39,40)41)31-32-38(35)37(34)28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h29-33H,3-28H2,1-2H3,(H,39,40,41);/q;+1/p-1.
What are the key properties of potassium 5,6-di(tetradecyl)naphthalene-2-sulfonate?
potassium 5,6-di(tetradecyl)naphthalene-2-sulfonate has a molecular weight of 639.08 g/mol, XLogP of 9.24, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5,6-di(tetradecyl)naphthalene-2-sulfonate is sourced from PubChem (CID 101324151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).