1,1,2,2,3,3-hexafluoro-3-(2,2,2-tricyclohexylethylsulfonyl)propane-1-sulfonic acid

C23H36F6O5S2 — CID 58122711

IUPAC1,1,2,2,3,3-hexafluoro-3-(2,2,2-tricyclohexylethylsulfonyl)propane-1-sulfonic acid
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)
InChIKeySGZSPUKZWJQDKI-UHFFFAOYSA-N
MW570.66 g/mol
LogP6.84
Rot. Bonds9

About 1,1,2,2,3,3-hexafluoro-3-(2,2,2-tricyclohexylethylsulfonyl)propane-1-sulfonic acid

1,1,2,2,3,3-hexafluoro-3-(2,2,2-tricyclohexylethylsulfonyl)propane-1-sulfonic acid (PubChem CID 58122711) has the molecular formula C23H36F6O5S2 and a molecular weight of 570.66 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-(2,2,2-tricyclohexylethylsulfonyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-(2,2,2-tricyclohexylethylsulfonyl)propane-1-sulfonic acid
PubChem CID58122711
Molecular FormulaC23H36F6O5S2
Molecular Weight570.66 g/mol
Exact Mass570.19
IUPAC Name1,1,2,2,3,3-hexafluoro-3-(2,2,2-tricyclohexylethylsulfonyl)propane-1-sulfonic acid
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)
InChIKeySGZSPUKZWJQDKI-UHFFFAOYSA-N
XLogP6.84
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.66
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(2,2,2-tricyclohexylethylsulfonyl)propane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(2,2,2-tricyclohexylethylsulfonyl)propane-1-sulfonic acid (CID 58122711) is 1,1,2,2,3,3-hexafluoro-3-(2,2,2-tricyclohexylethylsulfonyl)propane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-(2,2,2-tricyclohexylethylsulfonyl)propane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-(2,2,2-tricyclohexylethylsulfonyl)propane-1-sulfonic acid 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-sulfonic acid?
The InChIKey is SGZSPUKZWJQDKI-UHFFFAOYSA-N. 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).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-(2,2,2-tricyclohexylethylsulfonyl)propane-1-sulfonic acid?
1,1,2,2,3,3-hexafluoro-3-(2,2,2-tricyclohexylethylsulfonyl)propane-1-sulfonic acid has a molecular weight of 570.66 g/mol, XLogP of 6.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 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-sulfonic acid is sourced from PubChem (CID 58122711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).