potassium 3-hentetracontylbenzenesulfonate

C47H87KO3S — CID 101306573

IUPACpotassium 3-hentetracontylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1.[K+]
InChIInChI=1S/C47H88O3S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-46-43-41-44-47(45-46)51(48,49)50;/h41,43-45H,2-40,42H2,1H3,(H,48,49,50);/q;+1/p-1
InChIKeyZJKOUUQADYWWDO-UHFFFAOYSA-M
MW771.37 g/mol
LogP13.37
Rot. Bonds41

About potassium 3-hentetracontylbenzenesulfonate

potassium 3-hentetracontylbenzenesulfonate (PubChem CID 101306573) has the molecular formula C47H87KO3S and a molecular weight of 771.37 g/mol. Its IUPAC name is potassium 3-hentetracontylbenzenesulfonate.

Molecular Properties

Compound Namepotassium 3-hentetracontylbenzenesulfonate
PubChem CID101306573
Molecular FormulaC47H87KO3S
Molecular Weight771.37 g/mol
Exact Mass770.60
IUPAC Namepotassium 3-hentetracontylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1.[K+]
InChIInChI=1S/C47H88O3S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-46-43-41-44-47(45-46)51(48,49)50;/h41,43-45H,2-40,42H2,1H3,(H,48,49,50);/q;+1/p-1
InChIKeyZJKOUUQADYWWDO-UHFFFAOYSA-M
XLogP13.37
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds41
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.37
LogP ≤ 513.37
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'}

Analyze potassium 3-hentetracontylbenzenesulfonate 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

potassium 3-hexadecylbenzenesulfonate
CID 23666632
magnesium bis(3-hentriacontylbenzenesulfonate)
CID 101306401
sodium 3-pentatriacontylbenzenesulfonate
CID 101306469
calcium bis(3-hexacosylbenzenesulfonate)
CID 101306313
sodium 3-octatetracontylbenzenesulfonate
CID 101306953
3-nonacosylbenzenesulfonic acid
CID 101306363
3-henicosylbenzenesulfonic acid
CID 101306236
3-nonylbenzenesulfonic acid
CID 14941614
potassium 7-tetradecylnaphthalene-2-sulfonate
CID 101317266
potassium 4-heptylbenzenesulfonate
CID 23687482
potassium 4-pentacosylbenzenesulfonate
CID 101306299
potassium 4-hentetracontylbenzenesulfonate
CID 101306579

Frequently Asked Questions

What is the IUPAC name of potassium 3-hentetracontylbenzenesulfonate?
The IUPAC name of potassium 3-hentetracontylbenzenesulfonate (CID 101306573) is potassium 3-hentetracontylbenzenesulfonate.
What is the SMILES notation for potassium 3-hentetracontylbenzenesulfonate?
The canonical SMILES for potassium 3-hentetracontylbenzenesulfonate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1.[K+].
What is the InChIKey of potassium 3-hentetracontylbenzenesulfonate?
The InChIKey is ZJKOUUQADYWWDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C47H88O3S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-46-43-41-44-47(45-46)51(48,49)50;/h41,43-45H,2-40,42H2,1H3,(H,48,49,50);/q;+1/p-1.
What are the key properties of potassium 3-hentetracontylbenzenesulfonate?
potassium 3-hentetracontylbenzenesulfonate has a molecular weight of 771.37 g/mol, XLogP of 13.37, 41 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-hentetracontylbenzenesulfonate is sourced from PubChem (CID 101306573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).