2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate

C101H117F2O29S3-3 — CID 158226036

IUPAC2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate
SMILESCc1cc(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)OC2CC(OC(=O)c3cc(C)cc(C)c3C)C(C(=O)OCCS(=O)(=O)[O-])C(OC(=O)c3cc(C)cc(C)c3C)C2)c1.Cc1cc(C)c(C)c(C(=O)OC2CC(OC(=O)c3cc(C)cc(C)c3C)CC(C(=O)OCCS(=O)(=O)[O-])C2)c1
InChIInChI=1S/C39H46O11S.C33H38F2O9S.C29H36O9S/c1-20-12-23(4)26(7)30(15-20)36(40)48-29-18-33(49-37(41)31-16-21(2)13-24(5)27(31)8)35(39(43)47-10-11-51(44,45)46)34(19-29)50-38(42)32-17-22(3)14-25(6)28(32)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;1-16-9-18(3)20(5)25(11-16)28(31)37-23-13-22(27(30)36-7-8-39(33,34)35)14-24(15-23)38-29(32)26-12-17(2)10-19(4)21(26)6/h12-17,29,33-35H,10-11,18-19H2,1-9H3,(H,44,45,46);7-10,24H,11-17H2,1-6H3,(H,39,40,41);9-12,22-24H,7-8,13-15H2,1-6H3,(H,33,34,35)/p-3
InChIKeyGDUSRGUNSIXQGA-UHFFFAOYSA-K
MW1929.21 g/mol
LogP15.81
Rot. Bonds26

About 2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate

2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate (PubChem CID 158226036) has the molecular formula C101H117F2O29S3-3 and a molecular weight of 1929.21 g/mol. Its IUPAC name is 2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate
PubChem CID158226036
Molecular FormulaC101H117F2O29S3-3
Molecular Weight1929.21 g/mol
Exact Mass1927.68
IUPAC Name2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate
SMILESCc1cc(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)OC2CC(OC(=O)c3cc(C)cc(C)c3C)C(C(=O)OCCS(=O)(=O)[O-])C(OC(=O)c3cc(C)cc(C)c3C)C2)c1.Cc1cc(C)c(C)c(C(=O)OC2CC(OC(=O)c3cc(C)cc(C)c3C)CC(C(=O)OCCS(=O)(=O)[O-])C2)c1
InChIInChI=1S/C39H46O11S.C33H38F2O9S.C29H36O9S/c1-20-12-23(4)26(7)30(15-20)36(40)48-29-18-33(49-37(41)31-16-21(2)13-24(5)27(31)8)35(39(43)47-10-11-51(44,45)46)34(19-29)50-38(42)32-17-22(3)14-25(6)28(32)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;1-16-9-18(3)20(5)25(11-16)28(31)37-23-13-22(27(30)36-7-8-39(33,34)35)14-24(15-23)38-29(32)26-12-17(2)10-19(4)21(26)6/h12-17,29,33-35H,10-11,18-19H2,1-9H3,(H,44,45,46);7-10,24H,11-17H2,1-6H3,(H,39,40,41);9-12,22-24H,7-8,13-15H2,1-6H3,(H,33,34,35)/p-3
InChIKeyGDUSRGUNSIXQGA-UHFFFAOYSA-K
XLogP15.81
TPSA434.60 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds26
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001929.21
LogP ≤ 515.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate?
The IUPAC name of 2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate (CID 158226036) is 2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate?
The canonical SMILES for 2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate is 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)OC2CC(OC(=O)c3cc(C)cc(C)c3C)C(C(=O)OCCS(=O)(=O)[O-])C(OC(=O)c3cc(C)cc(C)c3C)C2)c1.Cc1cc(C)c(C)c(C(=O)OC2CC(OC(=O)c3cc(C)cc(C)c3C)CC(C(=O)OCCS(=O)(=O)[O-])C2)c1.
What is the InChIKey of 2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate?
The InChIKey is GDUSRGUNSIXQGA-UHFFFAOYSA-K. The full InChI is InChI=1S/C39H46O11S.C33H38F2O9S.C29H36O9S/c1-20-12-23(4)26(7)30(15-20)36(40)48-29-18-33(49-37(41)31-16-21(2)13-24(5)27(31)8)35(39(43)47-10-11-51(44,45)46)34(19-29)50-38(42)32-17-22(3)14-25(6)28(32)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;1-16-9-18(3)20(5)25(11-16)28(31)37-23-13-22(27(30)36-7-8-39(33,34)35)14-24(15-23)38-29(32)26-12-17(2)10-19(4)21(26)6/h12-17,29,33-35H,10-11,18-19H2,1-9H3,(H,44,45,46);7-10,24H,11-17H2,1-6H3,(H,39,40,41);9-12,22-24H,7-8,13-15H2,1-6H3,(H,33,34,35)/p-3.
What are the key properties of 2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate?
2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate has a molecular weight of 1929.21 g/mol, XLogP of 15.81, 26 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate is sourced from PubChem (CID 158226036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).