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

C12H16F6NO4S2- — CID 89348985

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfinate
SMILESO=S([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C12H17F6NO4S2/c13-10(14,11(15,16)24(20)21)12(17,18)25(22,23)19-6-5-8-3-1-2-4-9(8)7-19/h8-9H,1-7H2,(H,20,21)/p-1
InChIKeyRTHMSPGVOWHQTN-UHFFFAOYSA-M
MW416.39 g/mol
LogP2.53
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-sulfinate

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfinate (PubChem CID 89348985) has the molecular formula C12H16F6NO4S2- and a molecular weight of 416.39 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-sulfinate.

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-sulfinate
PubChem CID89348985
Molecular FormulaC12H16F6NO4S2-
Molecular Weight416.39 g/mol
Exact Mass416.04
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfinate
SMILESO=S([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C12H17F6NO4S2/c13-10(14,11(15,16)24(20)21)12(17,18)25(22,23)19-6-5-8-3-1-2-4-9(8)7-19/h8-9H,1-7H2,(H,20,21)/p-1
InChIKeyRTHMSPGVOWHQTN-UHFFFAOYSA-M
XLogP2.53
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', '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
3-(Decahydroisoquinoline-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 58122735
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

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-sulfinate?
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-sulfinate (CID 89348985) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfinate.
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-sulfinate?
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-sulfinate is O=S([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-sulfinate?
The InChIKey is RTHMSPGVOWHQTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17F6NO4S2/c13-10(14,11(15,16)24(20)21)12(17,18)25(22,23)19-6-5-8-3-1-2-4-9(8)7-19/h8-9H,1-7H2,(H,20,21)/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-sulfinate?
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfinate has a molecular weight of 416.39 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 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-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfinate is sourced from PubChem (CID 89348985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).