3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C12H17F6NO3S2 — CID 88575552

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)SN1CCC2CCCCC2C1
InChIInChI=1S/C12H17F6NO3S2/c13-10(14,12(17,18)24(20,21)22)11(15,16)23-19-6-5-8-3-1-2-4-9(8)7-19/h8-9H,1-7H2,(H,20,21,22)
InChIKeyHXGLKKFACWXCLF-UHFFFAOYSA-N
MW401.39 g/mol
LogP3.86
Rot. Bonds5

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 88575552) has the molecular formula C12H17F6NO3S2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID88575552
Molecular FormulaC12H17F6NO3S2
Molecular Weight401.39 g/mol
Exact Mass401.06
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)SN1CCC2CCCCC2C1
InChIInChI=1S/C12H17F6NO3S2/c13-10(14,12(17,18)24(20,21)22)11(15,16)23-19-6-5-8-3-1-2-4-9(8)7-19/h8-9H,1-7H2,(H,20,21,22)
InChIKeyHXGLKKFACWXCLF-UHFFFAOYSA-N
XLogP3.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.86
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid
CID 140912395
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-2,3,3,4,4-pentafluorobutane-2-sulfonic acid
CID 144582660
[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonylazanide
CID 162446313
3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 87431538
[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]-oxido-bis(sulfanylidene)-λ6-sulfane
CID 140657152
(2R)-5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-3,3,4,4,5,5-hexafluoropentane-2-sulfinic acid
CID 170389689
cyclohexylcyclohexane;sulfuric acid
CID 67093853
(3aR,7aS)-1-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 86276451
potassium;1,1,2,2,3,3-hexafluoropropane-1,3-disulfonic acid;hydride
CID 173109555
3-cyclopentyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide
CID 128853403
2-(4-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 43404978
[2-[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl(difluoro)methyl]sulfonyl-2-cyanoethenylidene]azanide
CID 123763468

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 88575552) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)SN1CCC2CCCCC2C1.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is HXGLKKFACWXCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F6NO3S2/c13-10(14,12(17,18)24(20,21)22)11(15,16)23-19-6-5-8-3-1-2-4-9(8)7-19/h8-9H,1-7H2,(H,20,21,22).
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 401.39 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 88575552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).