potassium 2-heptacosylbenzenesulfonate

C33H59KO3S — CID 101306322

IUPACpotassium 2-heptacosylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[K+]
InChIInChI=1S/C33H60O3S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-32-30-27-28-31-33(32)37(34,35)36;/h27-28,30-31H,2-26,29H2,1H3,(H,34,35,36);/q;+1/p-1
InChIKeyOOHQIWOWPOUGRT-UHFFFAOYSA-M
MW575.00 g/mol
LogP7.91
Rot. Bonds27

About potassium 2-heptacosylbenzenesulfonate

potassium 2-heptacosylbenzenesulfonate (PubChem CID 101306322) has the molecular formula C33H59KO3S and a molecular weight of 575.00 g/mol. Its IUPAC name is potassium 2-heptacosylbenzenesulfonate.

Molecular Properties

Compound Namepotassium 2-heptacosylbenzenesulfonate
PubChem CID101306322
Molecular FormulaC33H59KO3S
Molecular Weight575.00 g/mol
Exact Mass574.38
IUPAC Namepotassium 2-heptacosylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[K+]
InChIInChI=1S/C33H60O3S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-32-30-27-28-31-33(32)37(34,35)36;/h27-28,30-31H,2-26,29H2,1H3,(H,34,35,36);/q;+1/p-1
InChIKeyOOHQIWOWPOUGRT-UHFFFAOYSA-M
XLogP7.91
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.00
LogP ≤ 57.91
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 2-heptatriacontylbenzenesulfonate
CID 101306496
magnesium bis(2-triacontylbenzenesulfonate)
CID 101306377
barium(2+);bis(2-heptatriacontylbenzenesulfonate)
CID 101306501
sodium 2-tridecylbenzenesulfonate
CID 23699607
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
magnesium bis(2-tetradecylbenzenesulfonate)
CID 101306149
barium(2+);bis(2-dotetracontylbenzenesulfonate)
CID 101306590
calcium bis(2-hexacosylbenzenesulfonate)
CID 101306307
barium(2+);bis(2-tetratriacontylbenzenesulfonate)
CID 101306450
calcium bis(2-triacontylbenzenesulfonate)
CID 101306376
bis(2-hexylbenzenesulfonate);iron(2+)
CID 88621063
magnesium bis(2-tetracontylbenzenesulfonate)
CID 101306554

Frequently Asked Questions

What is the IUPAC name of potassium 2-heptacosylbenzenesulfonate?
The IUPAC name of potassium 2-heptacosylbenzenesulfonate (CID 101306322) is potassium 2-heptacosylbenzenesulfonate.
What is the SMILES notation for potassium 2-heptacosylbenzenesulfonate?
The canonical SMILES for potassium 2-heptacosylbenzenesulfonate is CCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 2-heptacosylbenzenesulfonate?
The InChIKey is OOHQIWOWPOUGRT-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H60O3S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-32-30-27-28-31-33(32)37(34,35)36;/h27-28,30-31H,2-26,29H2,1H3,(H,34,35,36);/q;+1/p-1.
What are the key properties of potassium 2-heptacosylbenzenesulfonate?
potassium 2-heptacosylbenzenesulfonate has a molecular weight of 575.00 g/mol, XLogP of 7.91, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-heptacosylbenzenesulfonate is sourced from PubChem (CID 101306322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).