2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid

C93H116F16O28S7 — CID 157189838

About 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid

2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid (PubChem CID 157189838) has the molecular formula C93H116F16O28S7 and a molecular weight of 2210.36 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid
• PubChem CID: 157189838
• Molecular Formula: C93H116F16O28S7
• Molecular Weight: 2210.36 g/mol
• Exact Mass: 2208.54
• IUPAC Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid
• SMILES: CC(C)c1cccc(C(C)C)c1CC(=O)C(F)(F)S(=O)(=O)O.CC(C)c1cccc(C(C)C)c1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(OCC12CC3CC(CC(C3)C1)C2)c1cc(C(=O)OCC23CC4CC(CC(C4)C2)C3)cc(S(=O)(=O)O)c1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
• InChI: InChI=1S/C30H38O7S.C19H20F6O6S2.C15H18F6O6S2.C15H20F2O4S.C14H20F2O5S/c31-27(36-16-29-10-18-1-19(11-29)3-20(2-18)12-29)24-7-25(9-26(8-24)38(33,34)35)28(32)37-17-30-13-21-4-22(14-30)6-23(5-21)15-30;20-17(21,18(22,23)32(26,27)28)19(24,25)33(29,30)31-15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16;1-8(2)10-6-5-7-11(9(3)4)12(10)27-29(25,26)15(20,21)13(16,17)14(18,19)28(22,23)24;1-9(2)11-6-5-7-12(10(3)4)13(11)8-14(18)15(16,17)22(19,20)21;1-8(14(15,16)22(18,19)20)21-12(17)13-5-9-2-10(6-13)4-11(3-9)7-13/h7-9,18-23H,1-6,10-17H2,(H,33,34,35);1-4,11-13H,5-10H2,(H,26,27,28);5-9H,1-4H3,(H,22,23,24);5-7,9-10H,8H2,1-4H3,(H,19,20,21);8-11H,2-7H2,1H3,(H,18,19,20)
• InChIKey: APONLEMEFNDAFC-UHFFFAOYSA-N
• XLogP: 20.74
• TPSA: 454.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 32
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2210.36
LogP ≤ 5	20.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid?

The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid (CID 157189838) is 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid.

What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid?

The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid is CC(C)c1cccc(C(C)C)c1CC(=O)C(F)(F)S(=O)(=O)O.CC(C)c1cccc(C(C)C)c1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(OCC12CC3CC(CC(C3)C1)C2)c1cc(C(=O)OCC23CC4CC(CC(C4)C2)C3)cc(S(=O)(=O)O)c1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.

What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid?

The InChIKey is APONLEMEFNDAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O7S.C19H20F6O6S2.C15H18F6O6S2.C15H20F2O4S.C14H20F2O5S/c31-27(36-16-29-10-18-1-19(11-29)3-20(2-18)12-29)24-7-25(9-26(8-24)38(33,34)35)28(32)37-17-30-13-21-4-22(14-30)6-23(5-21)15-30;20-17(21,18(22,23)32(26,27)28)19(24,25)33(29,30)31-15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16;1-8(2)10-6-5-7-11(9(3)4)12(10)27-29(25,26)15(20,21)13(16,17)14(18,19)28(22,23)24;1-9(2)11-6-5-7-12(10(3)4)13(11)8-14(18)15(16,17)22(19,20)21;1-8(14(15,16)22(18,19)20)21-12(17)13-5-9-2-10(6-13)4-11(3-9)7-13/h7-9,18-23H,1-6,10-17H2,(H,33,34,35);1-4,11-13H,5-10H2,(H,26,27,28);5-9H,1-4H3,(H,22,23,24);5-7,9-10H,8H2,1-4H3,(H,19,20,21);8-11H,2-7H2,1H3,(H,18,19,20).

What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid?

2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid has a molecular weight of 2210.36 g/mol, XLogP of 20.74, 32 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid is sourced from PubChem (CID 157189838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).