potassium 3,4-dibutylnaphthalene-2-sulfonate

C18H23KO3S — CID 101323901

IUPACpotassium 3,4-dibutylnaphthalene-2-sulfonate
SMILESCCCCc1c(S(=O)(=O)[O-])cc2ccccc2c1CCCC.[K+]
InChIInChI=1S/C18H24O3S.K/c1-3-5-10-16-15-12-8-7-9-14(15)13-18(22(19,20)21)17(16)11-6-4-2;/h7-9,12-13H,3-6,10-11H2,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKeyIWVIMMOCZIMMPY-UHFFFAOYSA-M
MW358.54 g/mol
LogP1.43
Rot. Bonds7

About potassium 3,4-dibutylnaphthalene-2-sulfonate

potassium 3,4-dibutylnaphthalene-2-sulfonate (PubChem CID 101323901) has the molecular formula C18H23KO3S and a molecular weight of 358.54 g/mol. Its IUPAC name is potassium 3,4-dibutylnaphthalene-2-sulfonate.

Molecular Properties

Compound Namepotassium 3,4-dibutylnaphthalene-2-sulfonate
PubChem CID101323901
Molecular FormulaC18H23KO3S
Molecular Weight358.54 g/mol
Exact Mass358.10
IUPAC Namepotassium 3,4-dibutylnaphthalene-2-sulfonate
SMILESCCCCc1c(S(=O)(=O)[O-])cc2ccccc2c1CCCC.[K+]
InChIInChI=1S/C18H24O3S.K/c1-3-5-10-16-15-12-8-7-9-14(15)13-18(22(19,20)21)17(16)11-6-4-2;/h7-9,12-13H,3-6,10-11H2,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKeyIWVIMMOCZIMMPY-UHFFFAOYSA-M
XLogP1.43
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.54
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 3,4-di(tridecyl)naphthalene-2-sulfonate
CID 101325168
barium(2+);bis(3,4-di(nonyl)naphthalene-2-sulfonate)
CID 15173919
potassium 1-butylnaphthalene-2-sulfonate
CID 101317127
3,4-dihexylnaphthalene-2-sulfonic acid
CID 101319395
sodium 1-pentylnaphthalene-2-sulfonate
CID 101315157
calcium bis(1-nonylnaphthalene-2-sulfonate)
CID 101317382
bis(1,4-di(nonyl)naphthalene-2-sulfonate);lead(2+)
CID 101310054
3,4-dipropylnaphthalene-2-sulfonic acid
CID 101323866
barium(2+);bis(1,3-di(nonyl)naphthalene-2-sulfonate)
CID 101309966
calcium bis(1,3-dioctylnaphthalene-2-sulfonate)
CID 101325351
zinc bis(1,3-di(nonyl)naphthalene-2-sulfonate)
CID 101310013
sodium 3,8-dibutylnaphthalene-2-sulfonate
CID 101324984

Frequently Asked Questions

What is the IUPAC name of potassium 3,4-dibutylnaphthalene-2-sulfonate?
The IUPAC name of potassium 3,4-dibutylnaphthalene-2-sulfonate (CID 101323901) is potassium 3,4-dibutylnaphthalene-2-sulfonate.
What is the SMILES notation for potassium 3,4-dibutylnaphthalene-2-sulfonate?
The canonical SMILES for potassium 3,4-dibutylnaphthalene-2-sulfonate is CCCCc1c(S(=O)(=O)[O-])cc2ccccc2c1CCCC.[K+].
What is the InChIKey of potassium 3,4-dibutylnaphthalene-2-sulfonate?
The InChIKey is IWVIMMOCZIMMPY-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H24O3S.K/c1-3-5-10-16-15-12-8-7-9-14(15)13-18(22(19,20)21)17(16)11-6-4-2;/h7-9,12-13H,3-6,10-11H2,1-2H3,(H,19,20,21);/q;+1/p-1.
What are the key properties of potassium 3,4-dibutylnaphthalene-2-sulfonate?
potassium 3,4-dibutylnaphthalene-2-sulfonate has a molecular weight of 358.54 g/mol, XLogP of 1.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3,4-dibutylnaphthalene-2-sulfonate is sourced from PubChem (CID 101323901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).