2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-(2-hydroxy-3,5-dimethylbenzoyl)oxyethanesulfonate;2-(3-hydroxy-2,4,6-trimethylbenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]ethanesulfonate

C107H128F2O45S6-6 — CID 158805999

IUPAC2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-(2-hydroxy-3,5-dimethylbenzoyl)oxyethanesulfonate;2-(3-hydroxy-2,4,6-trimethylbenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]ethanesulfonate
SMILESCCC(Cc1c(C)cc(C)c(O)c1C)C(=O)OCCS(=O)(=O)[O-].Cc1c(C)c(C)c(C(=O)OC23CC4CC(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C4)C3)c(C(=O)O)c1C.Cc1c(C)c(C)c(C(=O)OC2CC3CC2CC3C(=O)OCCS(=O)(=O)[O-])c(C(=O)O)c1C.Cc1c(C)c(C)c(C(=O)Oc2ccc(C(=O)OCCS(=O)(=O)[O-])cc2)c(C(=O)O)c1C.Cc1cc(C)c(C(=O)OCCS(=O)(=O)[O-])c(C)c1O.Cc1cc(C)c(O)c(C(=O)OCCS(=O)(=O)[O-])c1
InChIInChI=1S/C25H30F2O9S.C22H28O9S.C21H22O9S.C16H24O6S.C12H16O6S.C11H14O6S/c1-12-13(2)15(4)19(18(14(12)3)20(28)29)21(30)36-24-8-16-5-17(9-24)7-23(6-16,10-24)22(31)35-11-25(26,27)37(32,33)34;1-10-11(2)13(4)19(18(12(10)3)20(23)24)22(26)31-17-9-14-7-15(17)8-16(14)21(25)30-5-6-32(27,28)29;1-11-12(2)14(4)18(17(13(11)3)19(22)23)21(25)30-16-7-5-15(6-8-16)20(24)29-9-10-31(26,27)28;1-5-13(16(18)22-6-7-23(19,20)21)9-14-10(2)8-11(3)15(17)12(14)4;1-7-6-8(2)11(13)9(3)10(7)12(14)18-4-5-19(15,16)17;1-7-5-8(2)10(12)9(6-7)11(13)17-3-4-18(14,15)16/h16-17H,5-11H2,1-4H3,(H,28,29)(H,32,33,34);14-17H,5-9H2,1-4H3,(H,23,24)(H,27,28,29);5-8H,9-10H2,1-4H3,(H,22,23)(H,26,27,28);8,13,17H,5-7,9H2,1-4H3,(H,19,20,21);6,13H,4-5H2,1-3H3,(H,15,16,17);5-6,12H,3-4H2,1-2H3,(H,14,15,16)/p-6
InChIKeyIUBWOPZOYQTGLW-UHFFFAOYSA-H
MW2364.55 g/mol
LogP12.32
Rot. Bonds36

About 2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-(2-hydroxy-3,5-dimethylbenzoyl)oxyethanesulfonate;2-(3-hydroxy-2,4,6-trimethylbenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]ethanesulfonate

2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-(2-hydroxy-3,5-dimethylbenzoyl)oxyethanesulfonate;2-(3-hydroxy-2,4,6-trimethylbenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]ethanesulfonate (PubChem CID 158805999) has the molecular formula C107H128F2O45S6-6 and a molecular weight of 2364.55 g/mol. Its IUPAC name is 2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-(2-hydroxy-3,5-dimethylbenzoyl)oxyethanesulfonate;2-(3-hydroxy-2,4,6-trimethylbenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]ethanesulfonate.

Molecular Properties

Compound Name2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-(2-hydroxy-3,5-dimethylbenzoyl)oxyethanesulfonate;2-(3-hydroxy-2,4,6-trimethylbenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]ethanesulfonate
PubChem CID158805999
Molecular FormulaC107H128F2O45S6-6
Molecular Weight2364.55 g/mol
Exact Mass2362.61
IUPAC Name2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-(2-hydroxy-3,5-dimethylbenzoyl)oxyethanesulfonate;2-(3-hydroxy-2,4,6-trimethylbenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]ethanesulfonate
SMILESCCC(Cc1c(C)cc(C)c(O)c1C)C(=O)OCCS(=O)(=O)[O-].Cc1c(C)c(C)c(C(=O)OC23CC4CC(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C4)C3)c(C(=O)O)c1C.Cc1c(C)c(C)c(C(=O)OC2CC3CC2CC3C(=O)OCCS(=O)(=O)[O-])c(C(=O)O)c1C.Cc1c(C)c(C)c(C(=O)Oc2ccc(C(=O)OCCS(=O)(=O)[O-])cc2)c(C(=O)O)c1C.Cc1cc(C)c(C(=O)OCCS(=O)(=O)[O-])c(C)c1O.Cc1cc(C)c(O)c(C(=O)OCCS(=O)(=O)[O-])c1
InChIInChI=1S/C25H30F2O9S.C22H28O9S.C21H22O9S.C16H24O6S.C12H16O6S.C11H14O6S/c1-12-13(2)15(4)19(18(14(12)3)20(28)29)21(30)36-24-8-16-5-17(9-24)7-23(6-16,10-24)22(31)35-11-25(26,27)37(32,33)34;1-10-11(2)13(4)19(18(12(10)3)20(23)24)22(26)31-17-9-14-7-15(17)8-16(14)21(25)30-5-6-32(27,28)29;1-11-12(2)14(4)18(17(13(11)3)19(22)23)21(25)30-16-7-5-15(6-8-16)20(24)29-9-10-31(26,27)28;1-5-13(16(18)22-6-7-23(19,20)21)9-14-10(2)8-11(3)15(17)12(14)4;1-7-6-8(2)11(13)9(3)10(7)12(14)18-4-5-19(15,16)17;1-7-5-8(2)10(12)9(6-7)11(13)17-3-4-18(14,15)16/h16-17H,5-11H2,1-4H3,(H,28,29)(H,32,33,34);14-17H,5-9H2,1-4H3,(H,23,24)(H,27,28,29);5-8H,9-10H2,1-4H3,(H,22,23)(H,26,27,28);8,13,17H,5-7,9H2,1-4H3,(H,19,20,21);6,13H,4-5H2,1-3H3,(H,15,16,17);5-6,12H,3-4H2,1-2H3,(H,14,15,16)/p-6
InChIKeyIUBWOPZOYQTGLW-UHFFFAOYSA-H
XLogP12.32
TPSA752.49 Ų
H-Bond Donors6
H-Bond Acceptors42
Rotatable Bonds36
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002364.55
LogP ≤ 512.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

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

Analyze 2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-(2-hydroxy-3,5-dimethylbenzoyl)oxyethanesulfonate;2-(3-hydroxy-2,4,6-trimethylbenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]ethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-(2-hydroxy-3,5-dimethylbenzoyl)oxyethanesulfonate;2-(3-hydroxy-2,4,6-trimethylbenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]ethanesulfonate?
The IUPAC name of 2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-(2-hydroxy-3,5-dimethylbenzoyl)oxyethanesulfonate;2-(3-hydroxy-2,4,6-trimethylbenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]ethanesulfonate (CID 158805999) is 2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-(2-hydroxy-3,5-dimethylbenzoyl)oxyethanesulfonate;2-(3-hydroxy-2,4,6-trimethylbenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]ethanesulfonate.
What is the SMILES notation for 2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-(2-hydroxy-3,5-dimethylbenzoyl)oxyethanesulfonate;2-(3-hydroxy-2,4,6-trimethylbenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]ethanesulfonate?
The canonical SMILES for 2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-(2-hydroxy-3,5-dimethylbenzoyl)oxyethanesulfonate;2-(3-hydroxy-2,4,6-trimethylbenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]ethanesulfonate is CCC(Cc1c(C)cc(C)c(O)c1C)C(=O)OCCS(=O)(=O)[O-].Cc1c(C)c(C)c(C(=O)OC23CC4CC(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C4)C3)c(C(=O)O)c1C.Cc1c(C)c(C)c(C(=O)OC2CC3CC2CC3C(=O)OCCS(=O)(=O)[O-])c(C(=O)O)c1C.Cc1c(C)c(C)c(C(=O)Oc2ccc(C(=O)OCCS(=O)(=O)[O-])cc2)c(C(=O)O)c1C.Cc1cc(C)c(C(=O)OCCS(=O)(=O)[O-])c(C)c1O.Cc1cc(C)c(O)c(C(=O)OCCS(=O)(=O)[O-])c1.
What is the InChIKey of 2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-(2-hydroxy-3,5-dimethylbenzoyl)oxyethanesulfonate;2-(3-hydroxy-2,4,6-trimethylbenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]ethanesulfonate?
The InChIKey is IUBWOPZOYQTGLW-UHFFFAOYSA-H. The full InChI is InChI=1S/C25H30F2O9S.C22H28O9S.C21H22O9S.C16H24O6S.C12H16O6S.C11H14O6S/c1-12-13(2)15(4)19(18(14(12)3)20(28)29)21(30)36-24-8-16-5-17(9-24)7-23(6-16,10-24)22(31)35-11-25(26,27)37(32,33)34;1-10-11(2)13(4)19(18(12(10)3)20(23)24)22(26)31-17-9-14-7-15(17)8-16(14)21(25)30-5-6-32(27,28)29;1-11-12(2)14(4)18(17(13(11)3)19(22)23)21(25)30-16-7-5-15(6-8-16)20(24)29-9-10-31(26,27)28;1-5-13(16(18)22-6-7-23(19,20)21)9-14-10(2)8-11(3)15(17)12(14)4;1-7-6-8(2)11(13)9(3)10(7)12(14)18-4-5-19(15,16)17;1-7-5-8(2)10(12)9(6-7)11(13)17-3-4-18(14,15)16/h16-17H,5-11H2,1-4H3,(H,28,29)(H,32,33,34);14-17H,5-9H2,1-4H3,(H,23,24)(H,27,28,29);5-8H,9-10H2,1-4H3,(H,22,23)(H,26,27,28);8,13,17H,5-7,9H2,1-4H3,(H,19,20,21);6,13H,4-5H2,1-3H3,(H,15,16,17);5-6,12H,3-4H2,1-2H3,(H,14,15,16)/p-6.
What are the key properties of 2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-(2-hydroxy-3,5-dimethylbenzoyl)oxyethanesulfonate;2-(3-hydroxy-2,4,6-trimethylbenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]ethanesulfonate?
2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-(2-hydroxy-3,5-dimethylbenzoyl)oxyethanesulfonate;2-(3-hydroxy-2,4,6-trimethylbenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]ethanesulfonate has a molecular weight of 2364.55 g/mol, XLogP of 12.32, 36 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-(2-hydroxy-3,5-dimethylbenzoyl)oxyethanesulfonate;2-(3-hydroxy-2,4,6-trimethylbenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]ethanesulfonate is sourced from PubChem (CID 158805999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).