[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

C12H16F6NO3S4- — CID 140657152

IUPAC[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
SMILESO=S(=O)(N1CCC2CCCCC2C1)C(F)(F)C(F)(F)C(F)(F)S([O-])(=S)=S
InChIInChI=1S/C12H17F6NO3S4/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
InChIKeyLYUYVWVSNQCPNT-UHFFFAOYSA-M
MW464.52 g/mol
LogP2.86
Rot. Bonds5

About [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

[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 (PubChem CID 140657152) has the molecular formula C12H16F6NO3S4- and a molecular weight of 464.52 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-hexafluoropropyl]-oxido-bis(sulfanylidene)-λ6-sulfane.

Molecular Properties

Compound Name[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
PubChem CID140657152
Molecular FormulaC12H16F6NO3S4-
Molecular Weight464.52 g/mol
Exact Mass463.99
IUPAC Name[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
SMILESO=S(=O)(N1CCC2CCCCC2C1)C(F)(F)C(F)(F)C(F)(F)S([O-])(=S)=S
InChIInChI=1S/C12H17F6NO3S4/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
InChIKeyLYUYVWVSNQCPNT-UHFFFAOYSA-M
XLogP2.86
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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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
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
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
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 88487578

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-hexafluoropropyl]-oxido-bis(sulfanylidene)-λ6-sulfane?
The IUPAC name of [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) is [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.
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-hexafluoropropyl]-oxido-bis(sulfanylidene)-λ6-sulfane?
The canonical SMILES for [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 is O=S(=O)(N1CCC2CCCCC2C1)C(F)(F)C(F)(F)C(F)(F)S([O-])(=S)=S.
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-hexafluoropropyl]-oxido-bis(sulfanylidene)-λ6-sulfane?
The InChIKey is LYUYVWVSNQCPNT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17F6NO3S4/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-hexafluoropropyl]-oxido-bis(sulfanylidene)-λ6-sulfane?
[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 has a molecular weight of 464.52 g/mol, XLogP of 2.86, 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-hexafluoropropyl]-oxido-bis(sulfanylidene)-λ6-sulfane is sourced from PubChem (CID 140657152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).