2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;1-cyclohexyl-3,5-di(propan-2-yl)benzene;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid;2-(1,1,2,2,3,3-hexafluoro-3-sulfanyloxypropyl)sulfinyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;sulfur trioxide

C95H133F12NO21S8 — CID 158148469

About 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;1-cyclohexyl-3,5-di(propan-2-yl)benzene;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid;2-(1,1,2,2,3,3-hexafluoro-3-sulfanyloxypropyl)sulfinyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;sulfur trioxide

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;1-cyclohexyl-3,5-di(propan-2-yl)benzene;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid;2-(1,1,2,2,3,3-hexafluoro-3-sulfanyloxypropyl)sulfinyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;sulfur trioxide (PubChem CID 158148469) has the molecular formula C95H133F12NO21S8 and a molecular weight of 2109.61 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;1-cyclohexyl-3,5-di(propan-2-yl)benzene;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid;2-(1,1,2,2,3,3-hexafluoro-3-sulfanyloxypropyl)sulfinyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;sulfur trioxide.

Molecular Properties

• Compound Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;1-cyclohexyl-3,5-di(propan-2-yl)benzene;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid;2-(1,1,2,2,3,3-hexafluoro-3-sulfanyloxypropyl)sulfinyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;sulfur trioxide
• PubChem CID: 158148469
• Molecular Formula: C95H133F12NO21S8
• Molecular Weight: 2109.61 g/mol
• Exact Mass: 2107.69
• IUPAC Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;1-cyclohexyl-3,5-di(propan-2-yl)benzene;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid;2-(1,1,2,2,3,3-hexafluoro-3-sulfanyloxypropyl)sulfinyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;sulfur trioxide
• SMILES: CC(C)c1cc(C(C)C)cc(C2CCCCC2)c1.CCCCCCCCCCCCSc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=S(=O)(O)c1ccc(OCC23CC4CC(CC(C4)C2)C3)cc1.O=S(=O)(O)c1ccccc1OCC12CC3CC(CC(C3)C1)C2.O=S(=O)=O.O=S(N1CCC2CCCCC2C1)C(F)(F)C(F)(F)C(F)(F)OS
• InChI: InChI=1S/C18H26F4O3S2.C18H28.2C17H22O4S.C13H18F2O5S.C12H17F6NO2S2.O3S/c1-2-3-4-5-6-7-8-9-10-11-12-26-17-13(19)15(21)18(27(23,24)25)16(22)14(17)20;1-13(2)16-10-17(14(3)4)12-18(11-16)15-8-6-5-7-9-15;18-22(19,20)16-3-1-15(2-4-16)21-11-17-8-12-5-13(9-17)7-14(6-12)10-17;18-22(19,20)16-4-2-1-3-15(16)21-11-17-8-12-5-13(9-17)7-14(6-12)10-17;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;13-10(14,11(15,16)21-22)12(17,18)23(20)19-6-5-8-3-1-2-4-9(8)7-19;1-4(2)3/h2-12H2,1H3,(H,23,24,25);10-15H,5-9H2,1-4H3;2*1-4,12-14H,5-11H2,(H,18,19,20);8-10H,1-7H2,(H,17,18,19);8-9,22H,1-7H2
• InChIKey: FUUNZAQFONQHEF-UHFFFAOYSA-N
• XLogP: 24.61
• TPSA: 342.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 33
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2109.61
LogP ≤ 5	24.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;1-cyclohexyl-3,5-di(propan-2-yl)benzene;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid;2-(1,1,2,2,3,3-hexafluoro-3-sulfanyloxypropyl)sulfinyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;sulfur trioxide?

The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;1-cyclohexyl-3,5-di(propan-2-yl)benzene;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid;2-(1,1,2,2,3,3-hexafluoro-3-sulfanyloxypropyl)sulfinyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;sulfur trioxide (CID 158148469) is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;1-cyclohexyl-3,5-di(propan-2-yl)benzene;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid;2-(1,1,2,2,3,3-hexafluoro-3-sulfanyloxypropyl)sulfinyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;sulfur trioxide.

What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;1-cyclohexyl-3,5-di(propan-2-yl)benzene;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid;2-(1,1,2,2,3,3-hexafluoro-3-sulfanyloxypropyl)sulfinyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;sulfur trioxide?

The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;1-cyclohexyl-3,5-di(propan-2-yl)benzene;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid;2-(1,1,2,2,3,3-hexafluoro-3-sulfanyloxypropyl)sulfinyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;sulfur trioxide is CC(C)c1cc(C(C)C)cc(C2CCCCC2)c1.CCCCCCCCCCCCSc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=S(=O)(O)c1ccc(OCC23CC4CC(CC(C4)C2)C3)cc1.O=S(=O)(O)c1ccccc1OCC12CC3CC(CC(C3)C1)C2.O=S(=O)=O.O=S(N1CCC2CCCCC2C1)C(F)(F)C(F)(F)C(F)(F)OS.

What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;1-cyclohexyl-3,5-di(propan-2-yl)benzene;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid;2-(1,1,2,2,3,3-hexafluoro-3-sulfanyloxypropyl)sulfinyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;sulfur trioxide?

The InChIKey is FUUNZAQFONQHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F4O3S2.C18H28.2C17H22O4S.C13H18F2O5S.C12H17F6NO2S2.O3S/c1-2-3-4-5-6-7-8-9-10-11-12-26-17-13(19)15(21)18(27(23,24)25)16(22)14(17)20;1-13(2)16-10-17(14(3)4)12-18(11-16)15-8-6-5-7-9-15;18-22(19,20)16-3-1-15(2-4-16)21-11-17-8-12-5-13(9-17)7-14(6-12)10-17;18-22(19,20)16-4-2-1-3-15(16)21-11-17-8-12-5-13(9-17)7-14(6-12)10-17;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;13-10(14,11(15,16)21-22)12(17,18)23(20)19-6-5-8-3-1-2-4-9(8)7-19;1-4(2)3/h2-12H2,1H3,(H,23,24,25);10-15H,5-9H2,1-4H3;2*1-4,12-14H,5-11H2,(H,18,19,20);8-10H,1-7H2,(H,17,18,19);8-9,22H,1-7H2;.

What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;1-cyclohexyl-3,5-di(propan-2-yl)benzene;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid;2-(1,1,2,2,3,3-hexafluoro-3-sulfanyloxypropyl)sulfinyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;sulfur trioxide?

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;1-cyclohexyl-3,5-di(propan-2-yl)benzene;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid;2-(1,1,2,2,3,3-hexafluoro-3-sulfanyloxypropyl)sulfinyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;sulfur trioxide has a molecular weight of 2109.61 g/mol, XLogP of 24.61, 33 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;1-cyclohexyl-3,5-di(propan-2-yl)benzene;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid;2-(1,1,2,2,3,3-hexafluoro-3-sulfanyloxypropyl)sulfinyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;sulfur trioxide is sourced from PubChem (CID 158148469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).