2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]-7-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate

C135H149F4O51S7-5 — CID 158345510

About 2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]-7-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate

2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]-7-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate (PubChem CID 158345510) has the molecular formula C135H149F4O51S7-5 and a molecular weight of 2888.09 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-difluoroethanesulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate.

Molecular Properties

• Compound Name: 2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]-7-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate
• PubChem CID: 158345510
• Molecular Formula: C135H149F4O51S7-5
• Molecular Weight: 2888.09 g/mol
• Exact Mass: 2885.71
• IUPAC Name: 2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]-7-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate
• 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)OCC(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)OCC(F)(F)S(=O)(=O)[O-])(C4)C3)c1.Cc1cc(C)c(C)c(C(=O)OC2C3CC4C2OS(=O)(=O)C4C3C(=O)OCCS(=O)(=O)[O-])c1.Cc1cc(C)c(C)c(C(=O)OC2C3OC(=O)C4C3OC2C4C(=O)OCCS(=O)(=O)[O-])c1.Cc1cc(C)c(C)c(C(=O)OC2C3OS(=O)(=O)C4C3OC2C4C(=O)OCCS(=O)(=O)[O-])c1
• InChI: InChI=1S/C43H48F2O11S.C33H38F2O9S.C20H24O10S2.C20H22O10S.C19H22O11S2/c1-23-12-27(5)29(7)32(14-23)35(46)54-40-16-39(38(49)53-22-43(44,45)57(50,51)52)17-41(19-40,55-36(47)33-15-24(2)13-28(6)30(33)8)21-42(18-39,20-40)56-37(48)34-26(4)11-10-25(3)31(34)9;1-18-9-21(4)22(5)25(10-18)27(36)43-31-12-24-11-30(14-31,29(38)42-17-33(34,35)45(39,40)41)15-32(13-24,16-31)44-28(37)26-20(3)8-7-19(2)23(26)6;1-9-6-10(2)11(3)12(7-9)19(21)29-16-13-8-14-17(16)30-32(26,27)18(14)15(13)20(22)28-4-5-31(23,24)25;1-8-6-9(2)10(3)11(7-8)18(21)29-16-14-12(19(22)27-4-5-31(24,25)26)13-15(28-14)17(16)30-20(13)23;1-8-6-9(2)10(3)11(7-8)18(20)29-14-13-12(19(21)27-4-5-31(22,23)24)17-16(28-13)15(14)30-32(17,25)26/h10-15H,16-22H2,1-9H3,(H,50,51,52);7-10,24H,11-17H2,1-6H3,(H,39,40,41);6-7,13-18H,4-5,8H2,1-3H3,(H,23,24,25);6-7,12-17H,4-5H2,1-3H3,(H,24,25,26);6-7,12-17H,4-5H2,1-3H3,(H,22,23,24)/p-5
• InChIKey: GRRLSXLNRURLRY-UHFFFAOYSA-I
• XLogP: 13.77
• TPSA: 759.40 Ų
• H-Bond Acceptors: 51
• Rotatable Bonds: 36
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2888.09
LogP ≤ 5	13.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	51

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-difluoroethanesulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate?

The IUPAC name of 2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]-7-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate (CID 158345510) is 2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]-7-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate.

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-difluoroethanesulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate?

The canonical SMILES for 2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]-7-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate 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)OCC(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)OCC(F)(F)S(=O)(=O)[O-])(C4)C3)c1.Cc1cc(C)c(C)c(C(=O)OC2C3CC4C2OS(=O)(=O)C4C3C(=O)OCCS(=O)(=O)[O-])c1.Cc1cc(C)c(C)c(C(=O)OC2C3OC(=O)C4C3OC2C4C(=O)OCCS(=O)(=O)[O-])c1.Cc1cc(C)c(C)c(C(=O)OC2C3OS(=O)(=O)C4C3OC2C4C(=O)OCCS(=O)(=O)[O-])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-difluoroethanesulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate?

The InChIKey is GRRLSXLNRURLRY-UHFFFAOYSA-I. The full InChI is InChI=1S/C43H48F2O11S.C33H38F2O9S.C20H24O10S2.C20H22O10S.C19H22O11S2/c1-23-12-27(5)29(7)32(14-23)35(46)54-40-16-39(38(49)53-22-43(44,45)57(50,51)52)17-41(19-40,55-36(47)33-15-24(2)13-28(6)30(33)8)21-42(18-39,20-40)56-37(48)34-26(4)11-10-25(3)31(34)9;1-18-9-21(4)22(5)25(10-18)27(36)43-31-12-24-11-30(14-31,29(38)42-17-33(34,35)45(39,40)41)15-32(13-24,16-31)44-28(37)26-20(3)8-7-19(2)23(26)6;1-9-6-10(2)11(3)12(7-9)19(21)29-16-13-8-14-17(16)30-32(26,27)18(14)15(13)20(22)28-4-5-31(23,24)25;1-8-6-9(2)10(3)11(7-8)18(21)29-16-14-12(19(22)27-4-5-31(24,25)26)13-15(28-14)17(16)30-20(13)23;1-8-6-9(2)10(3)11(7-8)18(20)29-14-13-12(19(21)27-4-5-31(22,23)24)17-16(28-13)15(14)30-32(17,25)26/h10-15H,16-22H2,1-9H3,(H,50,51,52);7-10,24H,11-17H2,1-6H3,(H,39,40,41);6-7,13-18H,4-5,8H2,1-3H3,(H,23,24,25);6-7,12-17H,4-5H2,1-3H3,(H,24,25,26);6-7,12-17H,4-5H2,1-3H3,(H,22,23,24)/p-5.

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-difluoroethanesulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate?

2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]-7-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate has a molecular weight of 2888.09 g/mol, XLogP of 13.77, 36 rotatable bonds, 0 hydrogen bond donors, and 51 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-difluoroethanesulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate is sourced from PubChem (CID 158345510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).