potassium 2-(4-methylpentyl)naphthalene-1-sulfonate

C16H19KO3S — CID 166707046

IUPACpotassium 2-(4-methylpentyl)naphthalene-1-sulfonate
SMILESCC(C)CCCc1ccc2ccccc2c1S(=O)(=O)[O-].[K+]
InChIInChI=1S/C16H20O3S.K/c1-12(2)6-5-8-14-11-10-13-7-3-4-9-15(13)16(14)20(17,18)19;/h3-4,7,9-12H,5-6,8H2,1-2H3,(H,17,18,19);/q;+1/p-1
InChIKeyOXYONXMACIDZHS-UHFFFAOYSA-M
MW330.49 g/mol
LogP0.73
Rot. Bonds5

About potassium 2-(4-methylpentyl)naphthalene-1-sulfonate

potassium 2-(4-methylpentyl)naphthalene-1-sulfonate (PubChem CID 166707046) has the molecular formula C16H19KO3S and a molecular weight of 330.49 g/mol. Its IUPAC name is potassium 2-(4-methylpentyl)naphthalene-1-sulfonate.

Molecular Properties

Compound Namepotassium 2-(4-methylpentyl)naphthalene-1-sulfonate
PubChem CID166707046
Molecular FormulaC16H19KO3S
Molecular Weight330.49 g/mol
Exact Mass330.07
IUPAC Namepotassium 2-(4-methylpentyl)naphthalene-1-sulfonate
SMILESCC(C)CCCc1ccc2ccccc2c1S(=O)(=O)[O-].[K+]
InChIInChI=1S/C16H20O3S.K/c1-12(2)6-5-8-14-11-10-13-7-3-4-9-15(13)16(14)20(17,18)19;/h3-4,7,9-12H,5-6,8H2,1-2H3,(H,17,18,19);/q;+1/p-1
InChIKeyOXYONXMACIDZHS-UHFFFAOYSA-M
XLogP0.73
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 50.73
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

copper bis(2-butylnaphthalene-1-sulfonate)
CID 22368607
sodium 2-docosylnaphthalene-1-sulfonate
CID 23675364
cobalt(2+);bis(2-dodecylnaphthalene-1-sulfonate)
CID 21277425
disodium;3,4-bis(7-methyloctyl)naphthalene-1,2-disulfonate
CID 6455143
azane;2,3-bis(10-methylundecyl)naphthalene-1-sulfonic acid
CID 138400443
lithium 2,3-di(undecyl)naphthalene-1-sulfonate
CID 139620660
potassium 2-aminonaphthalene-1-sulfonate
CID 23709766
sodium 2,3-dihexylnaphthalene-1-sulfonate
CID 101324251
sodium 2,6-dihexylnaphthalene-1-sulfonate
CID 101324254
dicalcium;tetrakis(2,3-di(nonyl)naphthalene-1-sulfonate)
CID 139618669
barium(2+);bis(2,6-di(undecyl)naphthalene-1-sulfonate)
CID 101319062
2-(4-methylpentyl)-3-propan-2-ylnaphthalene-1-sulfonic acid
CID 87211410

Frequently Asked Questions

What is the IUPAC name of potassium 2-(4-methylpentyl)naphthalene-1-sulfonate?
The IUPAC name of potassium 2-(4-methylpentyl)naphthalene-1-sulfonate (CID 166707046) is potassium 2-(4-methylpentyl)naphthalene-1-sulfonate.
What is the SMILES notation for potassium 2-(4-methylpentyl)naphthalene-1-sulfonate?
The canonical SMILES for potassium 2-(4-methylpentyl)naphthalene-1-sulfonate is CC(C)CCCc1ccc2ccccc2c1S(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 2-(4-methylpentyl)naphthalene-1-sulfonate?
The InChIKey is OXYONXMACIDZHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20O3S.K/c1-12(2)6-5-8-14-11-10-13-7-3-4-9-15(13)16(14)20(17,18)19;/h3-4,7,9-12H,5-6,8H2,1-2H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of potassium 2-(4-methylpentyl)naphthalene-1-sulfonate?
potassium 2-(4-methylpentyl)naphthalene-1-sulfonate has a molecular weight of 330.49 g/mol, XLogP of 0.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-(4-methylpentyl)naphthalene-1-sulfonate is sourced from PubChem (CID 166707046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).