2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]-7-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate

C138H152F10O42S5-4 — CID 159009850

About 2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]-7-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate

2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]-7-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate (PubChem CID 159009850) has the molecular formula C138H152F10O42S5-4 and a molecular weight of 2833.01 g/mol. Its IUPAC name is 2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]-7-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]-7-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate
• PubChem CID: 159009850
• Molecular Formula: C138H152F10O42S5-4
• Molecular Weight: 2833.01 g/mol
• Exact Mass: 2830.82
• IUPAC Name: 2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]-7-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate
• SMILES: Cc1cc(C)c(C)c(C(=O)OC23CC4(OC(=O)c5cc(C)cc(C)c5C)CC(OC(=O)c5c(C)ccc(C)c5C)(C2)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C3)C4)c1.Cc1cc(C)c(C)c(C(=O)OC23CC4CC(OC(=O)c5c(C)ccc(C)c5C)(C2)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C4)C3)c1.Cc1cc(C)c(C)c(C(=O)OC2C3OS(=O)(=O)C4C3OC2C4C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.Cc1cc(C)c(C)c(C(=O)OC2CC(OC(=O)c3cc(C)cc(C)c3C)C(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C(OC(=O)c3cc(C)cc(C)c3C)C2)c1
• InChI: InChI=1S/C44H50F2O11S.C40H45F3O11S.C34H40F2O9S.C20H21F3O11S2/c1-23-13-27(5)29(7)33(15-23)36(47)55-41-17-40(39(50)54-32(10)44(45,46)58(51,52)53)18-42(20-41,56-37(48)34-16-24(2)14-28(6)30(34)8)22-43(19-40,21-41)57-38(49)35-26(4)12-11-25(3)31(35)9;1-19-10-22(4)25(7)29(13-19)36(44)51-28-16-32(52-37(45)30-14-20(2)11-23(5)26(30)8)35(39(47)54-34(40(41,42)43)18-55(48,49)50)33(17-28)53-38(46)31-15-21(3)12-24(6)27(31)9;1-18-10-21(4)22(5)26(11-18)28(37)44-32-13-25-12-31(15-32,30(39)43-24(7)34(35,36)46(40,41)42)16-33(14-25,17-32)45-29(38)27-20(3)9-8-19(2)23(27)6;1-7-4-8(2)9(3)10(5-7)18(24)33-14-13-12(17-16(32-13)15(14)34-36(17,29)30)19(25)31-11(20(21,22)23)6-35(26,27)28/h11-16,32H,17-22H2,1-10H3,(H,51,52,53);10-15,28,32-35H,16-18H2,1-9H3,(H,48,49,50);8-11,24-25H,12-17H2,1-7H3,(H,40,41,42);4-5,11-17H,6H2,1-3H3,(H,26,27,28)/p-4
• InChIKey: JSIQVZINPSBANN-UHFFFAOYSA-J
• XLogP: 21.59
• TPSA: 623.30 Ų
• H-Bond Acceptors: 42
• Rotatable Bonds: 34
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2833.01
LogP ≤ 5	21.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]-7-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate?

The IUPAC name of 2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]-7-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate (CID 159009850) is 2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]-7-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate.

What is the SMILES notation for 2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]-7-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate?

The canonical SMILES for 2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]-7-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate is Cc1cc(C)c(C)c(C(=O)OC23CC4(OC(=O)c5cc(C)cc(C)c5C)CC(OC(=O)c5c(C)ccc(C)c5C)(C2)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C3)C4)c1.Cc1cc(C)c(C)c(C(=O)OC23CC4CC(OC(=O)c5c(C)ccc(C)c5C)(C2)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C4)C3)c1.Cc1cc(C)c(C)c(C(=O)OC2C3OS(=O)(=O)C4C3OC2C4C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.Cc1cc(C)c(C)c(C(=O)OC2CC(OC(=O)c3cc(C)cc(C)c3C)C(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C(OC(=O)c3cc(C)cc(C)c3C)C2)c1.

What is the InChIKey of 2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]-7-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate?

The InChIKey is JSIQVZINPSBANN-UHFFFAOYSA-J. The full InChI is InChI=1S/C44H50F2O11S.C40H45F3O11S.C34H40F2O9S.C20H21F3O11S2/c1-23-13-27(5)29(7)33(15-23)36(47)55-41-17-40(39(50)54-32(10)44(45,46)58(51,52)53)18-42(20-41,56-37(48)34-16-24(2)14-28(6)30(34)8)22-43(19-40,21-41)57-38(49)35-26(4)12-11-25(3)31(35)9;1-19-10-22(4)25(7)29(13-19)36(44)51-28-16-32(52-37(45)30-14-20(2)11-23(5)26(30)8)35(39(47)54-34(40(41,42)43)18-55(48,49)50)33(17-28)53-38(46)31-15-21(3)12-24(6)27(31)9;1-18-10-21(4)22(5)26(11-18)28(37)44-32-13-25-12-31(15-32,30(39)43-24(7)34(35,36)46(40,41)42)16-33(14-25,17-32)45-29(38)27-20(3)9-8-19(2)23(27)6;1-7-4-8(2)9(3)10(5-7)18(24)33-14-13-12(17-16(32-13)15(14)34-36(17,29)30)19(25)31-11(20(21,22)23)6-35(26,27)28/h11-16,32H,17-22H2,1-10H3,(H,51,52,53);10-15,28,32-35H,16-18H2,1-9H3,(H,48,49,50);8-11,24-25H,12-17H2,1-7H3,(H,40,41,42);4-5,11-17H,6H2,1-3H3,(H,26,27,28)/p-4.

What are the key properties of 2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]-7-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate?

2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]-7-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate has a molecular weight of 2833.01 g/mol, XLogP of 21.59, 34 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]-7-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 159009850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).