3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2,6-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium

C37H51F6NO7S3 — CID 157380994

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2,6-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium
SMILESCCOC(=O)C([S+](c1c(C)cccc1C)c1c(C)cc(C)cc1C)C(C)(C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C25H35O2S.C12H17F6NO5S2/c1-10-27-24(26)23(25(7,8)9)28(21-17(3)12-11-13-18(21)4)22-19(5)14-16(2)15-20(22)6;13-10(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/h11-15,23H,10H2,1-9H3;8-9H,1-7H2,(H,22,23,24)/q+1;/p-1
InChIKeyBKWMCYQSKVBEHH-UHFFFAOYSA-M
MW832.00 g/mol
LogP8.44
Rot. Bonds10

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2,6-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2,6-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium (PubChem CID 157380994) has the molecular formula C37H51F6NO7S3 and a molecular weight of 832.00 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;(2,6-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium.

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;(2,6-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium
PubChem CID157380994
Molecular FormulaC37H51F6NO7S3
Molecular Weight832.00 g/mol
Exact Mass831.27
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2,6-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium
SMILESCCOC(=O)C([S+](c1c(C)cccc1C)c1c(C)cc(C)cc1C)C(C)(C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C25H35O2S.C12H17F6NO5S2/c1-10-27-24(26)23(25(7,8)9)28(21-17(3)12-11-13-18(21)4)22-19(5)14-16(2)15-20(22)6;13-10(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/h11-15,23H,10H2,1-9H3;8-9H,1-7H2,(H,22,23,24)/q+1;/p-1
InChIKeyBKWMCYQSKVBEHH-UHFFFAOYSA-M
XLogP8.44
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.00
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2,6-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium with MolForge

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Related Compounds

2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate;2,4,6-tricyclohexylbenzenesulfinate;tris(triphenylsulfanium)
CID 157213011
tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(2,6-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium;(2,6-dimethylphenyl)-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium;(2,6-dimethylphenyl)-(1-ethoxy-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium
CID 159692885
2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,1,2,2,3,3,4,4-nonafluoropentane;tris(triphenylsulfanium)
CID 159707145
1-adamantylmethyl 2,2-difluoropropanoate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)benzene;pentakis(triphenylsulfanium)
CID 160943791
tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-bis(2,4,6-trimethylphenyl)sulfanium;(1-ethoxy-3-methyl-1-oxobutan-2-yl)-bis(2,4,6-trimethylphenyl)sulfanium;(1-ethoxy-1-oxobutan-2-yl)-bis(2,4,6-trimethylphenyl)sulfanium
CID 161420724
(4-tert-butylphenyl)-diphenylsulfanium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate;triphenylsulfanium
CID 161709323
tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);bis(2,4-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)sulfanium;bis(2,4-dimethylphenyl)-(1-ethoxy-3-methyl-1-oxobutan-2-yl)sulfanium;bis(2,4-dimethylphenyl)-(1-ethoxy-1-oxobutan-2-yl)sulfanium
CID 162128822
ethyl 1-[1-(9H-thioxanthen-2-yl)ethylsulfonyl]piperidine-4-carboxylate
CID 161743237

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;(2,6-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium?
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;(2,6-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium (CID 157380994) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2,6-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium.
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;(2,6-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium?
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;(2,6-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium is CCOC(=O)C([S+](c1c(C)cccc1C)c1c(C)cc(C)cc1C)C(C)(C)C.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;(2,6-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium?
The InChIKey is BKWMCYQSKVBEHH-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H35O2S.C12H17F6NO5S2/c1-10-27-24(26)23(25(7,8)9)28(21-17(3)12-11-13-18(21)4)22-19(5)14-16(2)15-20(22)6;13-10(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/h11-15,23H,10H2,1-9H3;8-9H,1-7H2,(H,22,23,24)/q+1;/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;(2,6-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium?
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2,6-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium has a molecular weight of 832.00 g/mol, XLogP of 8.44, 10 rotatable bonds, 0 hydrogen bond donors, and 7 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;(2,6-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium is sourced from PubChem (CID 157380994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).