1,1,2,2,3,3-hexafluoro-3-(2,2,2-tricyclohexylethylsulfonyl)propane-1-sulfonate

C23H35F6O5S2- — CID 58122710

IUPAC1,1,2,2,3,3-hexafluoro-3-(2,2,2-tricyclohexylethylsulfonyl)propane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CC(C1CCCCC1)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C23H36F6O5S2/c24-21(25,23(28,29)36(32,33)34)22(26,27)35(30,31)16-20(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h17-19H,1-16H2,(H,32,33,34)/p-1
InChIKeySGZSPUKZWJQDKI-UHFFFAOYSA-M
MW569.65 g/mol
LogP6.49
Rot. Bonds9

About 1,1,2,2,3,3-hexafluoro-3-(2,2,2-tricyclohexylethylsulfonyl)propane-1-sulfonate

1,1,2,2,3,3-hexafluoro-3-(2,2,2-tricyclohexylethylsulfonyl)propane-1-sulfonate (PubChem CID 58122710) has the molecular formula C23H35F6O5S2- and a molecular weight of 569.65 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-(2,2,2-tricyclohexylethylsulfonyl)propane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-(2,2,2-tricyclohexylethylsulfonyl)propane-1-sulfonate
PubChem CID58122710
Molecular FormulaC23H35F6O5S2-
Molecular Weight569.65 g/mol
Exact Mass569.18
IUPAC Name1,1,2,2,3,3-hexafluoro-3-(2,2,2-tricyclohexylethylsulfonyl)propane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CC(C1CCCCC1)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C23H36F6O5S2/c24-21(25,23(28,29)36(32,33)34)22(26,27)35(30,31)16-20(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h17-19H,1-16H2,(H,32,33,34)/p-1
InChIKeySGZSPUKZWJQDKI-UHFFFAOYSA-M
XLogP6.49
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.65
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3-hexafluoro-3-(2,2,2-tricyclohexylethylsulfonyl)propane-1-sulfonate with MolForge

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Related Compounds

3-(1-Adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 58122696
[1,1-Dicyclohexyl-3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylbut-3-enyl]cyclohexane
CID 155276330
3-(1-Adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 58122697
1,1,2,2,3,3-Hexafluoro-3-(2,2,2-tricyclohexylethylsulfonyl)propane-1-sulfonic acid
CID 58122711
1-[2-(1,1,2,2,3,3-Hexafluorobutylsulfonyl)ethyl]adamantane
CID 157460405

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(2,2,2-tricyclohexylethylsulfonyl)propane-1-sulfonate?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(2,2,2-tricyclohexylethylsulfonyl)propane-1-sulfonate (CID 58122710) is 1,1,2,2,3,3-hexafluoro-3-(2,2,2-tricyclohexylethylsulfonyl)propane-1-sulfonate.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-(2,2,2-tricyclohexylethylsulfonyl)propane-1-sulfonate?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-(2,2,2-tricyclohexylethylsulfonyl)propane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CC(C1CCCCC1)(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-(2,2,2-tricyclohexylethylsulfonyl)propane-1-sulfonate?
The InChIKey is SGZSPUKZWJQDKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H36F6O5S2/c24-21(25,23(28,29)36(32,33)34)22(26,27)35(30,31)16-20(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h17-19H,1-16H2,(H,32,33,34)/p-1.
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-(2,2,2-tricyclohexylethylsulfonyl)propane-1-sulfonate?
1,1,2,2,3,3-hexafluoro-3-(2,2,2-tricyclohexylethylsulfonyl)propane-1-sulfonate has a molecular weight of 569.65 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-(2,2,2-tricyclohexylethylsulfonyl)propane-1-sulfonate is sourced from PubChem (CID 58122710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).