potassium 5,8-dihexylnaphthalene-2-sulfonate

C22H31KO3S — CID 101323985

IUPACpotassium 5,8-dihexylnaphthalene-2-sulfonate
SMILESCCCCCCc1ccc(CCCCCC)c2cc(S(=O)(=O)[O-])ccc12.[K+]
InChIInChI=1S/C22H32O3S.K/c1-3-5-7-9-11-18-13-14-19(12-10-8-6-4-2)22-17-20(26(23,24)25)15-16-21(18)22;/h13-17H,3-12H2,1-2H3,(H,23,24,25);/q;+1/p-1
InChIKeyPUFLGTXZOZDNIZ-UHFFFAOYSA-M
MW414.65 g/mol
LogP2.99
Rot. Bonds11

About potassium 5,8-dihexylnaphthalene-2-sulfonate

potassium 5,8-dihexylnaphthalene-2-sulfonate (PubChem CID 101323985) has the molecular formula C22H31KO3S and a molecular weight of 414.65 g/mol. Its IUPAC name is potassium 5,8-dihexylnaphthalene-2-sulfonate.

Molecular Properties

Compound Namepotassium 5,8-dihexylnaphthalene-2-sulfonate
PubChem CID101323985
Molecular FormulaC22H31KO3S
Molecular Weight414.65 g/mol
Exact Mass414.16
IUPAC Namepotassium 5,8-dihexylnaphthalene-2-sulfonate
SMILESCCCCCCc1ccc(CCCCCC)c2cc(S(=O)(=O)[O-])ccc12.[K+]
InChIInChI=1S/C22H32O3S.K/c1-3-5-7-9-11-18-13-14-19(12-10-8-6-4-2)22-17-20(26(23,24)25)15-16-21(18)22;/h13-17H,3-12H2,1-2H3,(H,23,24,25);/q;+1/p-1
InChIKeyPUFLGTXZOZDNIZ-UHFFFAOYSA-M
XLogP2.99
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.65
LogP ≤ 52.99
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

CID 101310112
CID 101310112
barium(2+);bis(5,8-didodecylnaphthalene-2-sulfonate)
CID 101319624
calcium bis(5,8-dipentylnaphthalene-2-sulfonate)
CID 101325305
potassium 7,8-didodecylnaphthalene-2-sulfonate
CID 101324114
calcium bis(4,8-didodecylnaphthalene-2-sulfonate)
CID 101325446
barium(2+);bis(4,8-didodecylnaphthalene-2-sulfonate)
CID 101319618
potassium 5-tetradecylnaphthalene-2-sulfonate
CID 101317264
potassium 5,6-di(tetradecyl)naphthalene-2-sulfonate
CID 101324151
sodium 4,8-dipentylnaphthalene-2-sulfonate
CID 101325008
potassium 6,8-di(tetradecyl)naphthalene-2-sulfonate
CID 101324155
sodium 5,6-dioctylnaphthalene-2-sulfonate
CID 101325072
calcium bis(5,6-di(tetradecyl)naphthalene-2-sulfonate)
CID 101325489

Frequently Asked Questions

What is the IUPAC name of potassium 5,8-dihexylnaphthalene-2-sulfonate?
The IUPAC name of potassium 5,8-dihexylnaphthalene-2-sulfonate (CID 101323985) is potassium 5,8-dihexylnaphthalene-2-sulfonate.
What is the SMILES notation for potassium 5,8-dihexylnaphthalene-2-sulfonate?
The canonical SMILES for potassium 5,8-dihexylnaphthalene-2-sulfonate is CCCCCCc1ccc(CCCCCC)c2cc(S(=O)(=O)[O-])ccc12.[K+].
What is the InChIKey of potassium 5,8-dihexylnaphthalene-2-sulfonate?
The InChIKey is PUFLGTXZOZDNIZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H32O3S.K/c1-3-5-7-9-11-18-13-14-19(12-10-8-6-4-2)22-17-20(26(23,24)25)15-16-21(18)22;/h13-17H,3-12H2,1-2H3,(H,23,24,25);/q;+1/p-1.
What are the key properties of potassium 5,8-dihexylnaphthalene-2-sulfonate?
potassium 5,8-dihexylnaphthalene-2-sulfonate has a molecular weight of 414.65 g/mol, XLogP of 2.99, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5,8-dihexylnaphthalene-2-sulfonate is sourced from PubChem (CID 101323985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).