3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl(difluoro)methanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);tetrakis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propan-1-one

C147H213F14N3O36S13 — CID 160956614

About 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl(difluoro)methanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);tetrakis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propan-1-one

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl(difluoro)methanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);tetrakis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propan-1-one (PubChem CID 160956614) has the molecular formula C147H213F14N3O36S13 and a molecular weight of 3281.15 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl(difluoro)methanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);tetrakis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl(difluoro)methanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);tetrakis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propan-1-one
• PubChem CID: 160956614
• Molecular Formula: C147H213F14N3O36S13
• Molecular Weight: 3281.15 g/mol
• Exact Mass: 3278.11
• IUPAC Name: 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl(difluoro)methanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);tetrakis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propan-1-one
• SMILES: Cc1c(C(C)C)cc(C(=O)C(C)(C)[S+]2CCN(S(C)(=O)=O)CC2)cc1C(C)C.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].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)N1CCCCC1.O=S(=O)([O-])C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1
• InChI: InChI=1S/C22H36NO3S2.4C17H25O2S.3C13H18F2O5S.C10H17F2NO5S2.C8H11F6NO5S2/c1-15(2)19-13-18(14-20(16(3)4)17(19)5)21(24)22(6,7)27-11-9-23(10-12-27)28(8,25)26;4*1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;2*14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;11-10(12,20(16,17)18)19(14,15)13-6-5-8-3-1-2-4-9(8)7-13;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15/h13-16H,9-12H2,1-8H3;4*5-8,16H,9-12H2,1-4H3;3*8-10H,1-7H2,(H,17,18,19);8-9H,1-7H2,(H,16,17,18);1-5H2,(H,18,19,20)/q5*+1;;;;;/p-5
• InChIKey: SWLXSJCANXZNPG-UHFFFAOYSA-I
• XLogP: 24.80
• TPSA: 599.31 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 38
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3281.15
LogP ≤ 5	24.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

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'}

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl(difluoro)methanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);tetrakis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propan-1-one?

The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl(difluoro)methanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);tetrakis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propan-1-one (CID 160956614) is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl(difluoro)methanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);tetrakis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propan-1-one.

What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl(difluoro)methanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);tetrakis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propan-1-one?

The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl(difluoro)methanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);tetrakis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propan-1-one is Cc1c(C(C)C)cc(C(=O)C(C)(C)[S+]2CCN(S(C)(=O)=O)CC2)cc1C(C)C.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].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)N1CCCCC1.O=S(=O)([O-])C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.

What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl(difluoro)methanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);tetrakis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propan-1-one?

The InChIKey is SWLXSJCANXZNPG-UHFFFAOYSA-I. The full InChI is InChI=1S/C22H36NO3S2.4C17H25O2S.3C13H18F2O5S.C10H17F2NO5S2.C8H11F6NO5S2/c1-15(2)19-13-18(14-20(16(3)4)17(19)5)21(24)22(6,7)27-11-9-23(10-12-27)28(8,25)26;4*1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;2*14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;11-10(12,20(16,17)18)19(14,15)13-6-5-8-3-1-2-4-9(8)7-13;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15/h13-16H,9-12H2,1-8H3;4*5-8,16H,9-12H2,1-4H3;3*8-10H,1-7H2,(H,17,18,19);8-9H,1-7H2,(H,16,17,18);1-5H2,(H,18,19,20)/q5*+1;;;;;/p-5.

What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl(difluoro)methanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);tetrakis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propan-1-one?

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl(difluoro)methanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);tetrakis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propan-1-one has a molecular weight of 3281.15 g/mol, XLogP of 24.80, 38 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl(difluoro)methanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);tetrakis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propan-1-one is sourced from PubChem (CID 160956614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).