3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate

C12H16F6NO5S2- — CID 58122735

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C12H17F6NO5S2/c13-10(14,12(17,18)26(22,23)24)11(15,16)25(20,21)19-6-5-8-3-1-2-4-9(8)7-19/h8-9H,1-7H2,(H,22,23,24)/p-1
InChIKeyZIQBQLHVHCVAEY-UHFFFAOYSA-M
MW432.38 g/mol
LogP2.19
Rot. Bonds5

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate (PubChem CID 58122735) has the molecular formula C12H16F6NO5S2- and a molecular weight of 432.38 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
PubChem CID58122735
Molecular FormulaC12H16F6NO5S2-
Molecular Weight432.38 g/mol
Exact Mass432.04
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C12H17F6NO5S2/c13-10(14,12(17,18)26(22,23)24)11(15,16)25(20,21)19-6-5-8-3-1-2-4-9(8)7-19/h8-9H,1-7H2,(H,22,23,24)/p-1
InChIKeyZIQBQLHVHCVAEY-UHFFFAOYSA-M
XLogP2.19
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 52.19
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'}

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Related Compounds

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 58030645
bis[[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl]azanide
CID 58100556
[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 58100584
1-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 58122701
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 58122728
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 58122729
methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 58491336
1-[difluoro(oxidoperoxysulfanyl)methyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 58961835
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
CID 59503001
2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 68166902
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl(difluoro)methanesulfonic acid
CID 88487399
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 88487575

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate (CID 58122735) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The InChIKey is ZIQBQLHVHCVAEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17F6NO5S2/c13-10(14,12(17,18)26(22,23)24)11(15,16)25(20,21)19-6-5-8-3-1-2-4-9(8)7-19/h8-9H,1-7H2,(H,22,23,24)/p-1.
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate has a molecular weight of 432.38 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate is sourced from PubChem (CID 58122735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).