potassium bis(2-butylphenyl)methanesulfonate

C21H27KO3S — CID 139619690

IUPACpotassium bis(2-butylphenyl)methanesulfonate
SMILESCCCCc1ccccc1C(c1ccccc1CCCC)S(=O)(=O)[O-].[K+]
InChIInChI=1S/C21H28O3S.K/c1-3-5-11-17-13-7-9-15-19(17)21(25(22,23)24)20-16-10-8-14-18(20)12-6-4-2;/h7-10,13-16,21H,3-6,11-12H2,1-2H3,(H,22,23,24);/q;+1/p-1
InChIKeyKINRDNHWVNHGPS-UHFFFAOYSA-M
MW398.61 g/mol
LogP2.01
Rot. Bonds9

About potassium bis(2-butylphenyl)methanesulfonate

potassium bis(2-butylphenyl)methanesulfonate (PubChem CID 139619690) has the molecular formula C21H27KO3S and a molecular weight of 398.61 g/mol. Its IUPAC name is potassium bis(2-butylphenyl)methanesulfonate.

Molecular Properties

Compound Namepotassium bis(2-butylphenyl)methanesulfonate
PubChem CID139619690
Molecular FormulaC21H27KO3S
Molecular Weight398.61 g/mol
Exact Mass398.13
IUPAC Namepotassium bis(2-butylphenyl)methanesulfonate
SMILESCCCCc1ccccc1C(c1ccccc1CCCC)S(=O)(=O)[O-].[K+]
InChIInChI=1S/C21H28O3S.K/c1-3-5-11-17-13-7-9-15-19(17)21(25(22,23)24)20-16-10-8-14-18(20)12-6-4-2;/h7-10,13-16,21H,3-6,11-12H2,1-2H3,(H,22,23,24);/q;+1/p-1
InChIKeyKINRDNHWVNHGPS-UHFFFAOYSA-M
XLogP2.01
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.61
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze potassium bis(2-butylphenyl)methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-2-[1-(2-butylphenyl)ethyl]benzene
CID 19828902
bis(2-butylphenyl)methylphosphane
CID 90110024
potassium 2-heptacosylbenzenesulfonate
CID 101306322
potassium 2-heptatriacontylbenzenesulfonate
CID 101306496
1-butan-2-yl-2-butylbenzene;ethane;propane
CID 144927563
CID 66774119
CID 66774119
CID 159940559
CID 159940559
1-(difluoromethyl)-2-pentylbenzene
CID 162568517
1-butyl-2-[1-[1-(2-butylphenyl)butoxy]butyl]benzene
CID 139328587
potassium;2-butylbenzenesulfonic acid;hydride
CID 173092606
1-pentadecyl-2-propan-2-ylbenzene;sulfane
CID 174904763
potassium 2,3-didodecylbenzenesulfonate
CID 23709137

Frequently Asked Questions

What is the IUPAC name of potassium bis(2-butylphenyl)methanesulfonate?
The IUPAC name of potassium bis(2-butylphenyl)methanesulfonate (CID 139619690) is potassium bis(2-butylphenyl)methanesulfonate.
What is the SMILES notation for potassium bis(2-butylphenyl)methanesulfonate?
The canonical SMILES for potassium bis(2-butylphenyl)methanesulfonate is CCCCc1ccccc1C(c1ccccc1CCCC)S(=O)(=O)[O-].[K+].
What is the InChIKey of potassium bis(2-butylphenyl)methanesulfonate?
The InChIKey is KINRDNHWVNHGPS-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H28O3S.K/c1-3-5-11-17-13-7-9-15-19(17)21(25(22,23)24)20-16-10-8-14-18(20)12-6-4-2;/h7-10,13-16,21H,3-6,11-12H2,1-2H3,(H,22,23,24);/q;+1/p-1.
What are the key properties of potassium bis(2-butylphenyl)methanesulfonate?
potassium bis(2-butylphenyl)methanesulfonate has a molecular weight of 398.61 g/mol, XLogP of 2.01, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium bis(2-butylphenyl)methanesulfonate is sourced from PubChem (CID 139619690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).