3-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;3-(adamantane-1-carbonyloxy)propane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;benzenesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;4-methylbenzenesulfonate;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate

C120H165F10NO39S11-10 — CID 158196328

About 3-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;3-(adamantane-1-carbonyloxy)propane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;benzenesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;4-methylbenzenesulfonate;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate

3-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;3-(adamantane-1-carbonyloxy)propane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;benzenesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;4-methylbenzenesulfonate;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 158196328) has the molecular formula C120H165F10NO39S11-10 and a molecular weight of 2788.32 g/mol. Its IUPAC name is 3-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;3-(adamantane-1-carbonyloxy)propane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;benzenesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;4-methylbenzenesulfonate;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

• Compound Name: 3-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;3-(adamantane-1-carbonyloxy)propane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;benzenesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;4-methylbenzenesulfonate;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate
• PubChem CID: 158196328
• Molecular Formula: C120H165F10NO39S11-10
• Molecular Weight: 2788.32 g/mol
• Exact Mass: 2785.78
• IUPAC Name: 3-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;3-(adamantane-1-carbonyloxy)propane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;benzenesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;4-methylbenzenesulfonate;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate
• SMILES: CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.Cc1ccc(S(=O)(=O)[O-])cc1.O=C(OCCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C1C2CC3CC1CC(C(=O)OCCS(=O)(=O)[O-])(C3)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2.O=S(=O)([O-])C(F)(F)CC12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)S(=O)(=O)N1CCCCC1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S(=O)([O-])c1ccccc1
• InChI: InChI=1S/C24H36O3S.C15H24O3S.C14H20F2O5S.C14H22O5S.C13H18O6S.C12H18F2O3S.C9H12F4O3S.C7H8O3S.C6H11F2NO5S2.C6H6O3S/c25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;15-14(16,22(18,19)20)1-2-21-12(17)13-6-9-3-10(7-13)5-11(4-9)8-13;15-13(19-2-1-3-20(16,17)18)14-7-10-4-11(8-14)6-12(5-10)9-14;14-11-9-3-8-4-10(11)7-13(5-8,6-9)12(15)19-1-2-20(16,17)18;13-12(14,18(15,16)17)7-11-4-8-1-9(5-11)3-10(2-8)6-11;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5;1-6-2-4-7(5-3-6)11(8,9)10;7-6(8,16(12,13)14)15(10,11)9-4-2-1-3-5-9;7-10(8,9)6-4-2-1-3-5-6/h16-20H,1-15H2,(H,25,26,27);7-11H,1-6H3,(H,16,17,18);9-11H,1-8H2,(H,18,19,20);10-12H,1-9H2,(H,16,17,18);8-10H,1-7H2,(H,16,17,18);8-10H,1-7H2,(H,15,16,17);5-7H,1-4H2,(H,14,15,16);2-5H,1H3,(H,8,9,10);1-5H2,(H,12,13,14);1-5H,(H,7,8,9)/p-10
• InChIKey: YULOLMLRQIZBSV-UHFFFAOYSA-D
• XLogP: 21.43
• TPSA: 705.35 Ų
• H-Bond Acceptors: 39
• Rotatable Bonds: 33
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2788.32
LogP ≤ 5	21.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;3-(adamantane-1-carbonyloxy)propane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;benzenesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;4-methylbenzenesulfonate;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate?

The IUPAC name of 3-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;3-(adamantane-1-carbonyloxy)propane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;benzenesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;4-methylbenzenesulfonate;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate (CID 158196328) is 3-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;3-(adamantane-1-carbonyloxy)propane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;benzenesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;4-methylbenzenesulfonate;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate.

What is the SMILES notation for 3-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;3-(adamantane-1-carbonyloxy)propane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;benzenesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;4-methylbenzenesulfonate;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate?

The canonical SMILES for 3-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;3-(adamantane-1-carbonyloxy)propane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;benzenesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;4-methylbenzenesulfonate;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate is CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.Cc1ccc(S(=O)(=O)[O-])cc1.O=C(OCCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C1C2CC3CC1CC(C(=O)OCCS(=O)(=O)[O-])(C3)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2.O=S(=O)([O-])C(F)(F)CC12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)S(=O)(=O)N1CCCCC1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S(=O)([O-])c1ccccc1.

What is the InChIKey of 3-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;3-(adamantane-1-carbonyloxy)propane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;benzenesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;4-methylbenzenesulfonate;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate?

The InChIKey is YULOLMLRQIZBSV-UHFFFAOYSA-D. The full InChI is InChI=1S/C24H36O3S.C15H24O3S.C14H20F2O5S.C14H22O5S.C13H18O6S.C12H18F2O3S.C9H12F4O3S.C7H8O3S.C6H11F2NO5S2.C6H6O3S/c25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;15-14(16,22(18,19)20)1-2-21-12(17)13-6-9-3-10(7-13)5-11(4-9)8-13;15-13(19-2-1-3-20(16,17)18)14-7-10-4-11(8-14)6-12(5-10)9-14;14-11-9-3-8-4-10(11)7-13(5-8,6-9)12(15)19-1-2-20(16,17)18;13-12(14,18(15,16)17)7-11-4-8-1-9(5-11)3-10(2-8)6-11;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5;1-6-2-4-7(5-3-6)11(8,9)10;7-6(8,16(12,13)14)15(10,11)9-4-2-1-3-5-9;7-10(8,9)6-4-2-1-3-5-6/h16-20H,1-15H2,(H,25,26,27);7-11H,1-6H3,(H,16,17,18);9-11H,1-8H2,(H,18,19,20);10-12H,1-9H2,(H,16,17,18);8-10H,1-7H2,(H,16,17,18);8-10H,1-7H2,(H,15,16,17);5-7H,1-4H2,(H,14,15,16);2-5H,1H3,(H,8,9,10);1-5H2,(H,12,13,14);1-5H,(H,7,8,9)/p-10.

What are the key properties of 3-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;3-(adamantane-1-carbonyloxy)propane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;benzenesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;4-methylbenzenesulfonate;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate?

3-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;3-(adamantane-1-carbonyloxy)propane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;benzenesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;4-methylbenzenesulfonate;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 2788.32 g/mol, XLogP of 21.43, 33 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;3-(adamantane-1-carbonyloxy)propane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;benzenesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;4-methylbenzenesulfonate;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 158196328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).