[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide

C95H121F17N4O18S9 — CID 159497612

About [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide

[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide (PubChem CID 159497612) has the molecular formula C95H121F17N4O18S9 and a molecular weight of 2218.59 g/mol. Its IUPAC name is [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide.

Molecular Properties

• Compound Name: [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
• PubChem CID: 159497612
• Molecular Formula: C95H121F17N4O18S9
• Molecular Weight: 2218.59 g/mol
• Exact Mass: 2216.59
• IUPAC Name: [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
• SMILES: CC(Oc1ccc2ccccc2c1[S+]1CCCC1)C1CC1.O=C(N1CCC2CCCCC2C1)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.c1cc(OC2CCCCCC2)c2c([S+]3CCCC3)ccc(OC3CCCCCC3)c2c1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1
• InChI: InChI=1S/C28H39O2S.C21H27OS.C19H23OS.C12H17F6NO5S2.C12H16F5N2O5S2.C3F6NO4S2/c1-2-6-13-22(12-5-1)29-25-18-19-27(31-20-9-10-21-31)28-24(25)16-11-17-26(28)30-23-14-7-3-4-8-15-23;1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-14(15-8-9-15)20-18-11-10-16-6-2-3-7-17(16)19(18)21-12-4-5-13-21;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;13-11(14,25(21,22)18-26(23,24)12(15,16)17)10(20)19-6-5-8-3-1-2-4-9(8)7-19;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h11,16-19,22-23H,1-10,12-15,20-21H2;4-5,10-13,17H,1-3,6-9,14-16H2;2-3,6-7,10-11,14-15H,4-5,8-9,12-13H2,1H3;8-9H,1-7H2,(H,22,23,24);8-9H,1-7H2;/q3*+1;;2*-1/p-1
• InChIKey: LYZFMQKTHVOBIY-UHFFFAOYSA-M
• XLogP: 23.39
• TPSA: 316.57 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2218.59
LogP ≤ 5	23.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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'}

Frequently Asked Questions

What is the IUPAC name of [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?

The IUPAC name of [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide (CID 159497612) is [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide.

What is the SMILES notation for [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?

The canonical SMILES for [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide is CC(Oc1ccc2ccccc2c1[S+]1CCCC1)C1CC1.O=C(N1CCC2CCCCC2C1)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.c1cc(OC2CCCCCC2)c2c([S+]3CCCC3)ccc(OC3CCCCCC3)c2c1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.

What is the InChIKey of [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?

The InChIKey is LYZFMQKTHVOBIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H39O2S.C21H27OS.C19H23OS.C12H17F6NO5S2.C12H16F5N2O5S2.C3F6NO4S2/c1-2-6-13-22(12-5-1)29-25-18-19-27(31-20-9-10-21-31)28-24(25)16-11-17-26(28)30-23-14-7-3-4-8-15-23;1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-14(15-8-9-15)20-18-11-10-16-6-2-3-7-17(16)19(18)21-12-4-5-13-21;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;13-11(14,25(21,22)18-26(23,24)12(15,16)17)10(20)19-6-5-8-3-1-2-4-9(8)7-19;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h11,16-19,22-23H,1-10,12-15,20-21H2;4-5,10-13,17H,1-3,6-9,14-16H2;2-3,6-7,10-11,14-15H,4-5,8-9,12-13H2,1H3;8-9H,1-7H2,(H,22,23,24);8-9H,1-7H2;/q3*+1;;2*-1/p-1.

What are the key properties of [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?

[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide has a molecular weight of 2218.59 g/mol, XLogP of 23.39, 22 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide is sourced from PubChem (CID 159497612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).