potassium 4-hentetracontylbenzenesulfonate

C47H87KO3S — CID 101306579

IUPACpotassium 4-hentetracontylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.[K+]
InChIInChI=1S/C47H88O3S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-46-42-44-47(45-43-46)51(48,49)50;/h42-45H,2-41H2,1H3,(H,48,49,50);/q;+1/p-1
InChIKeyMRTLTESGXPSVIS-UHFFFAOYSA-M
MW771.37 g/mol
LogP13.37
Rot. Bonds41

About potassium 4-hentetracontylbenzenesulfonate

potassium 4-hentetracontylbenzenesulfonate (PubChem CID 101306579) has the molecular formula C47H87KO3S and a molecular weight of 771.37 g/mol. Its IUPAC name is potassium 4-hentetracontylbenzenesulfonate.

Molecular Properties

Compound Namepotassium 4-hentetracontylbenzenesulfonate
PubChem CID101306579
Molecular FormulaC47H87KO3S
Molecular Weight771.37 g/mol
Exact Mass770.60
IUPAC Namepotassium 4-hentetracontylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.[K+]
InChIInChI=1S/C47H88O3S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-46-42-44-47(45-43-46)51(48,49)50;/h42-45H,2-41H2,1H3,(H,48,49,50);/q;+1/p-1
InChIKeyMRTLTESGXPSVIS-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'}

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Related Compounds

potassium 4-tetratriacontylbenzenesulfonate
CID 101306457
potassium 4-pentacosylbenzenesulfonate
CID 101306299
potassium 4-heptylbenzenesulfonate
CID 23687482
4-nonylbenzenesulfonate
CID 15764481
potassium 4-pentylbenzenesulfonate
CID 23687480
4-icosylbenzenesulfonate
CID 59513322
azanium 4-tridecylbenzenesulfonate
CID 22833410
calcium bis(4-nonatriacontylbenzenesulfonate)
CID 101306547
barium(2+);bis(4-pentacosylbenzenesulfonate)
CID 101306304
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
zinc bis(4-undecylbenzenesulfonate)
CID 101317785
calcium bis(4-tetratetracontylbenzenesulfonate)
CID 101306636

Frequently Asked Questions

What is the IUPAC name of potassium 4-hentetracontylbenzenesulfonate?
The IUPAC name of potassium 4-hentetracontylbenzenesulfonate (CID 101306579) is potassium 4-hentetracontylbenzenesulfonate.
What is the SMILES notation for potassium 4-hentetracontylbenzenesulfonate?
The canonical SMILES for potassium 4-hentetracontylbenzenesulfonate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.[K+].
What is the InChIKey of potassium 4-hentetracontylbenzenesulfonate?
The InChIKey is MRTLTESGXPSVIS-UHFFFAOYSA-M. The full InChI is InChI=1S/C47H88O3S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-46-42-44-47(45-43-46)51(48,49)50;/h42-45H,2-41H2,1H3,(H,48,49,50);/q;+1/p-1.
What are the key properties of potassium 4-hentetracontylbenzenesulfonate?
potassium 4-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 4-hentetracontylbenzenesulfonate is sourced from PubChem (CID 101306579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).