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

C105H141F18N3O21S9 — CID 162128822

IUPACtris(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
SMILESCCOC(=O)C(C(C)C)[S+](c1ccc(C)cc1C)c1ccc(C)cc1C.CCOC(=O)C(CC)[S+](c1ccc(C)cc1C)c1ccc(C)cc1C.CCOC(=O)C([S+](c1ccc(C)cc1C)c1ccc(C)cc1C)C(C)(C)C.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-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C24H33O2S.C23H31O2S.C22H29O2S.3C12H17F6NO5S2/c1-9-26-23(25)22(24(6,7)8)27(20-12-10-16(2)14-18(20)4)21-13-11-17(3)15-19(21)5;1-8-25-23(24)22(15(2)3)26(20-11-9-16(4)13-18(20)6)21-12-10-17(5)14-19(21)7;1-7-19(22(23)24-8-2)25(20-11-9-15(3)13-17(20)5)21-12-10-16(4)14-18(21)6;3*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/h10-15,22H,9H2,1-8H3;9-15,22H,8H2,1-7H3;9-14,19H,7-8H2,1-6H3;3*8-9H,1-7H2,(H,22,23,24)/q3*+1;;;/p-3
InChIKeyZIJYDPYIKFNFEV-UHFFFAOYSA-K
MW2411.85 g/mol
LogP23.36
Rot. Bonds32

About 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

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 (PubChem CID 162128822) has the molecular formula C105H141F18N3O21S9 and a molecular weight of 2411.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametris(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
PubChem CID162128822
Molecular FormulaC105H141F18N3O21S9
Molecular Weight2411.85 g/mol
Exact Mass2409.73
IUPAC Nametris(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
SMILESCCOC(=O)C(C(C)C)[S+](c1ccc(C)cc1C)c1ccc(C)cc1C.CCOC(=O)C(CC)[S+](c1ccc(C)cc1C)c1ccc(C)cc1C.CCOC(=O)C([S+](c1ccc(C)cc1C)c1ccc(C)cc1C)C(C)(C)C.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-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C24H33O2S.C23H31O2S.C22H29O2S.3C12H17F6NO5S2/c1-9-26-23(25)22(24(6,7)8)27(20-12-10-16(2)14-18(20)4)21-13-11-17(3)15-19(21)5;1-8-25-23(24)22(15(2)3)26(20-11-9-16(4)13-18(20)6)21-12-10-17(5)14-19(21)7;1-7-19(22(23)24-8-2)25(20-11-9-15(3)13-17(20)5)21-12-10-16(4)14-18(21)6;3*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/h10-15,22H,9H2,1-8H3;9-15,22H,8H2,1-7H3;9-14,19H,7-8H2,1-6H3;3*8-9H,1-7H2,(H,22,23,24)/q3*+1;;;/p-3
InChIKeyZIJYDPYIKFNFEV-UHFFFAOYSA-K
XLogP23.36
TPSA362.64 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds32
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002411.85
LogP ≤ 523.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 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 with MolForge

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Related Compounds

bis(2,4-dimethylphenyl)-(1-ethoxy-1-oxobutan-2-yl)sulfanium
CID 162128823
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-2,3,3,4,4-pentafluorobutane-2-sulfonic acid
CID 144582660
[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonylazanide
CID 162446313
[3-[[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyloxymethyl]phenyl]-diphenylsulfanium
CID 145077085
(3R)-N-[(2S)-butan-2-yl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 100779925
ethyl 2-[5,7-dimethyl-2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42523346
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
(1R)-1-[(3R)-1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124557704
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
1-[4-[1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]piperidin-1-yl]ethanone
CID 91921334
N-[(2S)-butan-2-yl]-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 92866818
ethyl (3S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxylate
CID 7299644

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C(C(C)C)[S+](c1ccc(C)cc1C)c1ccc(C)cc1C.CCOC(=O)C(CC)[S+](c1ccc(C)cc1C)c1ccc(C)cc1C.CCOC(=O)C([S+](c1ccc(C)cc1C)c1ccc(C)cc1C)C(C)(C)C.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-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.
What is the InChIKey of 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?
The InChIKey is ZIJYDPYIKFNFEV-UHFFFAOYSA-K. The full InChI is InChI=1S/C24H33O2S.C23H31O2S.C22H29O2S.3C12H17F6NO5S2/c1-9-26-23(25)22(24(6,7)8)27(20-12-10-16(2)14-18(20)4)21-13-11-17(3)15-19(21)5;1-8-25-23(24)22(15(2)3)26(20-11-9-16(4)13-18(20)6)21-12-10-17(5)14-19(21)7;1-7-19(22(23)24-8-2)25(20-11-9-15(3)13-17(20)5)21-12-10-16(4)14-18(21)6;3*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/h10-15,22H,9H2,1-8H3;9-15,22H,8H2,1-7H3;9-14,19H,7-8H2,1-6H3;3*8-9H,1-7H2,(H,22,23,24)/q3*+1;;;/p-3.
What are the key properties of 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?
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 has a molecular weight of 2411.85 g/mol, XLogP of 23.36, 32 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162128822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).