[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)phenyl]-diphenylsulfanium;bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium);2,4,6-tricyclohexylbenzenesulfonate

C161H194F14N6O18S10 — CID 160899317

IUPAC[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)phenyl]-diphenylsulfanium;bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium);2,4,6-tricyclohexylbenzenesulfonate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2cccc(CN3CCC4CCCCC4C3)c2)cc1.c1ccc([S+](c2ccccc2)c2cccc(CN3CCCCC3)c2)cc1.c1ccc([S+](c2ccccc2)c2cccc(CN3CCCCC3)c2)cc1.c1ccc([S+](c2ccccc2)c2cccc(CN3CCCCC3)c2)cc1
InChIInChI=1S/C28H32NS.3C24H26NS.C24H36O3S.C13H18F2O5S.2C12H17F6NO5S2/c1-3-13-26(14-4-1)30(27-15-5-2-6-16-27)28-17-9-10-23(20-28)21-29-19-18-24-11-7-8-12-25(24)22-29;3*1-4-12-22(13-5-1)26(23-14-6-2-7-15-23)24-16-10-11-21(19-24)20-25-17-8-3-9-18-25;25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;2*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/h1-6,9-10,13-17,20,24-25H,7-8,11-12,18-19,21-22H2;3*1-2,4-7,10-16,19H,3,8-9,17-18,20H2;16-20H,1-15H2,(H,25,26,27);8-10H,1-7H2,(H,17,18,19);2*8-9H,1-7H2,(H,22,23,24)/q4*+1;;;;/p-4
InChIKeySPHBXJFYRJZUSX-UHFFFAOYSA-J
MW3087.99 g/mol
LogP37.10
Rot. Bonds38

About [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)phenyl]-diphenylsulfanium;bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium);2,4,6-tricyclohexylbenzenesulfonate

[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)phenyl]-diphenylsulfanium;bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium);2,4,6-tricyclohexylbenzenesulfonate (PubChem CID 160899317) has the molecular formula C161H194F14N6O18S10 and a molecular weight of 3087.99 g/mol. Its IUPAC name is [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)phenyl]-diphenylsulfanium;bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium);2,4,6-tricyclohexylbenzenesulfonate.

Molecular Properties

Compound Name[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)phenyl]-diphenylsulfanium;bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium);2,4,6-tricyclohexylbenzenesulfonate
PubChem CID160899317
Molecular FormulaC161H194F14N6O18S10
Molecular Weight3087.99 g/mol
Exact Mass3085.14
IUPAC Name[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)phenyl]-diphenylsulfanium;bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium);2,4,6-tricyclohexylbenzenesulfonate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2cccc(CN3CCC4CCCCC4C3)c2)cc1.c1ccc([S+](c2ccccc2)c2cccc(CN3CCCCC3)c2)cc1.c1ccc([S+](c2ccccc2)c2cccc(CN3CCCCC3)c2)cc1.c1ccc([S+](c2ccccc2)c2cccc(CN3CCCCC3)c2)cc1
InChIInChI=1S/C28H32NS.3C24H26NS.C24H36O3S.C13H18F2O5S.2C12H17F6NO5S2/c1-3-13-26(14-4-1)30(27-15-5-2-6-16-27)28-17-9-10-23(20-28)21-29-19-18-24-11-7-8-12-25(24)22-29;3*1-4-12-22(13-5-1)26(23-14-6-2-7-15-23)24-16-10-11-21(19-24)20-25-17-8-3-9-18-25;25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;2*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/h1-6,9-10,13-17,20,24-25H,7-8,11-12,18-19,21-22H2;3*1-2,4-7,10-16,19H,3,8-9,17-18,20H2;16-20H,1-15H2,(H,25,26,27);8-10H,1-7H2,(H,17,18,19);2*8-9H,1-7H2,(H,22,23,24)/q4*+1;;;;/p-4
InChIKeySPHBXJFYRJZUSX-UHFFFAOYSA-J
XLogP37.10
TPSA342.82 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds38
Heavy Atoms209
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003087.99
LogP ≤ 537.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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-ylmethyl)phenyl]-diphenylsulfanium;bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium);2,4,6-tricyclohexylbenzenesulfonate with MolForge

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Related Compounds

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
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);[4-[3-[bis(2-methoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[1-methoxybutan-2-yl(propyl)amino]methyl]phenyl]-diphenylsulfanium
CID 161333980
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
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium
CID 161839929
tetrakis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[3-[bis(2-methoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[2-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;[4-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[1-methoxybutan-2-yl(propyl)amino]methyl]phenyl]-diphenylsulfanium
CID 161978848
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

Frequently Asked Questions

What is the IUPAC name of [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)phenyl]-diphenylsulfanium;bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium);2,4,6-tricyclohexylbenzenesulfonate?
The IUPAC name of [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)phenyl]-diphenylsulfanium;bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium);2,4,6-tricyclohexylbenzenesulfonate (CID 160899317) is [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)phenyl]-diphenylsulfanium;bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium);2,4,6-tricyclohexylbenzenesulfonate.
What is the SMILES notation for [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)phenyl]-diphenylsulfanium;bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium);2,4,6-tricyclohexylbenzenesulfonate?
The canonical SMILES for [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)phenyl]-diphenylsulfanium;bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium);2,4,6-tricyclohexylbenzenesulfonate is O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2cccc(CN3CCC4CCCCC4C3)c2)cc1.c1ccc([S+](c2ccccc2)c2cccc(CN3CCCCC3)c2)cc1.c1ccc([S+](c2ccccc2)c2cccc(CN3CCCCC3)c2)cc1.c1ccc([S+](c2ccccc2)c2cccc(CN3CCCCC3)c2)cc1.
What is the InChIKey of [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)phenyl]-diphenylsulfanium;bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium);2,4,6-tricyclohexylbenzenesulfonate?
The InChIKey is SPHBXJFYRJZUSX-UHFFFAOYSA-J. The full InChI is InChI=1S/C28H32NS.3C24H26NS.C24H36O3S.C13H18F2O5S.2C12H17F6NO5S2/c1-3-13-26(14-4-1)30(27-15-5-2-6-16-27)28-17-9-10-23(20-28)21-29-19-18-24-11-7-8-12-25(24)22-29;3*1-4-12-22(13-5-1)26(23-14-6-2-7-15-23)24-16-10-11-21(19-24)20-25-17-8-3-9-18-25;25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;2*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/h1-6,9-10,13-17,20,24-25H,7-8,11-12,18-19,21-22H2;3*1-2,4-7,10-16,19H,3,8-9,17-18,20H2;16-20H,1-15H2,(H,25,26,27);8-10H,1-7H2,(H,17,18,19);2*8-9H,1-7H2,(H,22,23,24)/q4*+1;;;;/p-4.
What are the key properties of [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)phenyl]-diphenylsulfanium;bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium);2,4,6-tricyclohexylbenzenesulfonate?
[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)phenyl]-diphenylsulfanium;bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium);2,4,6-tricyclohexylbenzenesulfonate has a molecular weight of 3087.99 g/mol, XLogP of 37.10, 38 rotatable bonds, 0 hydrogen bond donors, and 22 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-ylmethyl)phenyl]-diphenylsulfanium;bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium);2,4,6-tricyclohexylbenzenesulfonate is sourced from PubChem (CID 160899317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).