2-[2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(2-benzoyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid;2-(2-benzoyloxyacetyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(2-naphthalen-2-yloxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1,3,3,3-pentafluoro-2-[2-(naphthalene-2-carbonyloxy)acetyl]oxypropane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-(2-naphthalen-2-yloxyacetyl)oxypropane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-(2-phenoxyacetyl)oxypropane-1-sulfonic acid

C129H111F33O63S9 — CID 157193381

IUPAC2-[2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(2-benzoyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid;2-(2-benzoyloxyacetyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(2-naphthalen-2-yloxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1,3,3,3-pentafluoro-2-[2-(naphthalene-2-carbonyloxy)acetyl]oxypropane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-(2-naphthalen-2-yloxyacetyl)oxypropane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-(2-phenoxyacetyl)oxypropane-1-sulfonic acid
SMILESO=C(COC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C12CC3CC(CC(C3)C1)C2)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.O=C(COC(=O)c1ccc2ccccc2c1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.O=C(COC(=O)c1ccc2ccccc2c1)OCC(F)(F)S(=O)(=O)O.O=C(COC(=O)c1ccccc1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.O=C(COC(=O)c1ccccc1)OCC(F)(F)S(=O)(=O)O.O=C(COc1ccc2ccccc2c1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.O=C(COc1ccc2ccccc2c1)OCC(F)(F)S(=O)(=O)O.O=C(COc1ccccc1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.O=C(COc1ccccc1)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C25H27F5O11S.C16H11F5O7S.C15H11F5O6S.C15H12F2O7S.C14H12F2O6S.C12H9F5O7S.C11H9F5O6S.C11H10F2O7S.C10H10F2O6S/c26-24(27,28)21(25(29,30)42(35,36)37)39-14(31)8-38-19(32)15-12-4-13-16(15)20(33)40-17(13)18(12)41-22(34)23-5-9-1-10(6-23)3-11(2-9)7-23;17-15(18,19)14(16(20,21)29(24,25)26)28-12(22)8-27-13(23)11-6-5-9-3-1-2-4-10(9)7-11;16-14(17,18)13(15(19,20)27(22,23)24)26-12(21)8-25-11-6-5-9-3-1-2-4-10(9)7-11;16-15(17,25(20,21)22)9-24-13(18)8-23-14(19)12-6-5-10-3-1-2-4-11(10)7-12;15-14(16,23(18,19)20)9-22-13(17)8-21-12-6-5-10-3-1-2-4-11(10)7-12;13-11(14,15)10(12(16,17)25(20,21)22)24-8(18)6-23-9(19)7-4-2-1-3-5-7;12-10(13,14)9(11(15,16)23(18,19)20)22-8(17)6-21-7-4-2-1-3-5-7;12-11(13,21(16,17)18)7-20-9(14)6-19-10(15)8-4-2-1-3-5-8;11-10(12,19(14,15)16)7-18-9(13)6-17-8-4-2-1-3-5-8/h9-13,15-18,21H,1-8H2,(H,35,36,37);1-7,14H,8H2,(H,24,25,26);1-7,13H,8H2,(H,22,23,24);1-7H,8-9H2,(H,20,21,22);1-7H,8-9H2,(H,18,19,20);1-5,10H,6H2,(H,20,21,22);1-5,9H,6H2,(H,18,19,20);1-5H,6-7H2,(H,16,17,18);1-5H,6-7H2,(H,14,15,16)
InChIKeyAPYOQIWQIUMDQX-UHFFFAOYSA-N
MW3584.78 g/mol
LogP18.58
Rot. Bonds56

About 2-[2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(2-benzoyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid;2-(2-benzoyloxyacetyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(2-naphthalen-2-yloxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1,3,3,3-pentafluoro-2-[2-(naphthalene-2-carbonyloxy)acetyl]oxypropane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-(2-naphthalen-2-yloxyacetyl)oxypropane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-(2-phenoxyacetyl)oxypropane-1-sulfonic acid

2-[2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(2-benzoyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid;2-(2-benzoyloxyacetyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(2-naphthalen-2-yloxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1,3,3,3-pentafluoro-2-[2-(naphthalene-2-carbonyloxy)acetyl]oxypropane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-(2-naphthalen-2-yloxyacetyl)oxypropane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-(2-phenoxyacetyl)oxypropane-1-sulfonic acid (PubChem CID 157193381) has the molecular formula C129H111F33O63S9 and a molecular weight of 3584.78 g/mol. Its IUPAC name is 2-[2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(2-benzoyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid;2-(2-benzoyloxyacetyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(2-naphthalen-2-yloxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1,3,3,3-pentafluoro-2-[2-(naphthalene-2-carbonyloxy)acetyl]oxypropane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-(2-naphthalen-2-yloxyacetyl)oxypropane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-(2-phenoxyacetyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(2-benzoyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid;2-(2-benzoyloxyacetyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(2-naphthalen-2-yloxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1,3,3,3-pentafluoro-2-[2-(naphthalene-2-carbonyloxy)acetyl]oxypropane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-(2-naphthalen-2-yloxyacetyl)oxypropane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-(2-phenoxyacetyl)oxypropane-1-sulfonic acid
PubChem CID157193381
Molecular FormulaC129H111F33O63S9
Molecular Weight3584.78 g/mol
Exact Mass3582.24
IUPAC Name2-[2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(2-benzoyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid;2-(2-benzoyloxyacetyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(2-naphthalen-2-yloxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1,3,3,3-pentafluoro-2-[2-(naphthalene-2-carbonyloxy)acetyl]oxypropane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-(2-naphthalen-2-yloxyacetyl)oxypropane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-(2-phenoxyacetyl)oxypropane-1-sulfonic acid
SMILESO=C(COC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C12CC3CC(CC(C3)C1)C2)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.O=C(COC(=O)c1ccc2ccccc2c1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.O=C(COC(=O)c1ccc2ccccc2c1)OCC(F)(F)S(=O)(=O)O.O=C(COC(=O)c1ccccc1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.O=C(COC(=O)c1ccccc1)OCC(F)(F)S(=O)(=O)O.O=C(COc1ccc2ccccc2c1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.O=C(COc1ccc2ccccc2c1)OCC(F)(F)S(=O)(=O)O.O=C(COc1ccccc1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.O=C(COc1ccccc1)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C25H27F5O11S.C16H11F5O7S.C15H11F5O6S.C15H12F2O7S.C14H12F2O6S.C12H9F5O7S.C11H9F5O6S.C11H10F2O7S.C10H10F2O6S/c26-24(27,28)21(25(29,30)42(35,36)37)39-14(31)8-38-19(32)15-12-4-13-16(15)20(33)40-17(13)18(12)41-22(34)23-5-9-1-10(6-23)3-11(2-9)7-23;17-15(18,19)14(16(20,21)29(24,25)26)28-12(22)8-27-13(23)11-6-5-9-3-1-2-4-10(9)7-11;16-14(17,18)13(15(19,20)27(22,23)24)26-12(21)8-25-11-6-5-9-3-1-2-4-10(9)7-11;16-15(17,25(20,21)22)9-24-13(18)8-23-14(19)12-6-5-10-3-1-2-4-11(10)7-12;15-14(16,23(18,19)20)9-22-13(17)8-21-12-6-5-10-3-1-2-4-11(10)7-12;13-11(14,15)10(12(16,17)25(20,21)22)24-8(18)6-23-9(19)7-4-2-1-3-5-7;12-10(13,14)9(11(15,16)23(18,19)20)22-8(17)6-21-7-4-2-1-3-5-7;12-11(13,21(16,17)18)7-20-9(14)6-19-10(15)8-4-2-1-3-5-8;11-10(12,19(14,15)16)7-18-9(13)6-17-8-4-2-1-3-5-8/h9-13,15-18,21H,1-8H2,(H,35,36,37);1-7,14H,8H2,(H,24,25,26);1-7,13H,8H2,(H,22,23,24);1-7H,8-9H2,(H,20,21,22);1-7H,8-9H2,(H,18,19,20);1-5,10H,6H2,(H,20,21,22);1-5,9H,6H2,(H,18,19,20);1-5H,6-7H2,(H,16,17,18);1-5H,6-7H2,(H,14,15,16)
InChIKeyAPYOQIWQIUMDQX-UHFFFAOYSA-N
XLogP18.58
TPSA947.05 Ų
H-Bond Donors9
H-Bond Acceptors54
Rotatable Bonds56
Heavy Atoms234
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003584.78
LogP ≤ 518.58
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1054

Computed Properties (RDKit)

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

Analyze 2-[2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(2-benzoyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid;2-(2-benzoyloxyacetyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(2-naphthalen-2-yloxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1,3,3,3-pentafluoro-2-[2-(naphthalene-2-carbonyloxy)acetyl]oxypropane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-(2-naphthalen-2-yloxyacetyl)oxypropane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-(2-phenoxyacetyl)oxypropane-1-sulfonic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(2-benzoyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid;2-(2-benzoyloxyacetyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(2-naphthalen-2-yloxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1,3,3,3-pentafluoro-2-[2-(naphthalene-2-carbonyloxy)acetyl]oxypropane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-(2-naphthalen-2-yloxyacetyl)oxypropane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-(2-phenoxyacetyl)oxypropane-1-sulfonic acid?
The IUPAC name of 2-[2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(2-benzoyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid;2-(2-benzoyloxyacetyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(2-naphthalen-2-yloxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1,3,3,3-pentafluoro-2-[2-(naphthalene-2-carbonyloxy)acetyl]oxypropane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-(2-naphthalen-2-yloxyacetyl)oxypropane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-(2-phenoxyacetyl)oxypropane-1-sulfonic acid (CID 157193381) is 2-[2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(2-benzoyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid;2-(2-benzoyloxyacetyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(2-naphthalen-2-yloxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1,3,3,3-pentafluoro-2-[2-(naphthalene-2-carbonyloxy)acetyl]oxypropane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-(2-naphthalen-2-yloxyacetyl)oxypropane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-(2-phenoxyacetyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 2-[2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(2-benzoyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid;2-(2-benzoyloxyacetyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(2-naphthalen-2-yloxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1,3,3,3-pentafluoro-2-[2-(naphthalene-2-carbonyloxy)acetyl]oxypropane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-(2-naphthalen-2-yloxyacetyl)oxypropane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-(2-phenoxyacetyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 2-[2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(2-benzoyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid;2-(2-benzoyloxyacetyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(2-naphthalen-2-yloxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1,3,3,3-pentafluoro-2-[2-(naphthalene-2-carbonyloxy)acetyl]oxypropane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-(2-naphthalen-2-yloxyacetyl)oxypropane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-(2-phenoxyacetyl)oxypropane-1-sulfonic acid is O=C(COC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C12CC3CC(CC(C3)C1)C2)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.O=C(COC(=O)c1ccc2ccccc2c1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.O=C(COC(=O)c1ccc2ccccc2c1)OCC(F)(F)S(=O)(=O)O.O=C(COC(=O)c1ccccc1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.O=C(COC(=O)c1ccccc1)OCC(F)(F)S(=O)(=O)O.O=C(COc1ccc2ccccc2c1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.O=C(COc1ccc2ccccc2c1)OCC(F)(F)S(=O)(=O)O.O=C(COc1ccccc1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.O=C(COc1ccccc1)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(2-benzoyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid;2-(2-benzoyloxyacetyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(2-naphthalen-2-yloxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1,3,3,3-pentafluoro-2-[2-(naphthalene-2-carbonyloxy)acetyl]oxypropane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-(2-naphthalen-2-yloxyacetyl)oxypropane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-(2-phenoxyacetyl)oxypropane-1-sulfonic acid?
The InChIKey is APYOQIWQIUMDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F5O11S.C16H11F5O7S.C15H11F5O6S.C15H12F2O7S.C14H12F2O6S.C12H9F5O7S.C11H9F5O6S.C11H10F2O7S.C10H10F2O6S/c26-24(27,28)21(25(29,30)42(35,36)37)39-14(31)8-38-19(32)15-12-4-13-16(15)20(33)40-17(13)18(12)41-22(34)23-5-9-1-10(6-23)3-11(2-9)7-23;17-15(18,19)14(16(20,21)29(24,25)26)28-12(22)8-27-13(23)11-6-5-9-3-1-2-4-10(9)7-11;16-14(17,18)13(15(19,20)27(22,23)24)26-12(21)8-25-11-6-5-9-3-1-2-4-10(9)7-11;16-15(17,25(20,21)22)9-24-13(18)8-23-14(19)12-6-5-10-3-1-2-4-11(10)7-12;15-14(16,23(18,19)20)9-22-13(17)8-21-12-6-5-10-3-1-2-4-11(10)7-12;13-11(14,15)10(12(16,17)25(20,21)22)24-8(18)6-23-9(19)7-4-2-1-3-5-7;12-10(13,14)9(11(15,16)23(18,19)20)22-8(17)6-21-7-4-2-1-3-5-7;12-11(13,21(16,17)18)7-20-9(14)6-19-10(15)8-4-2-1-3-5-8;11-10(12,19(14,15)16)7-18-9(13)6-17-8-4-2-1-3-5-8/h9-13,15-18,21H,1-8H2,(H,35,36,37);1-7,14H,8H2,(H,24,25,26);1-7,13H,8H2,(H,22,23,24);1-7H,8-9H2,(H,20,21,22);1-7H,8-9H2,(H,18,19,20);1-5,10H,6H2,(H,20,21,22);1-5,9H,6H2,(H,18,19,20);1-5H,6-7H2,(H,16,17,18);1-5H,6-7H2,(H,14,15,16).
What are the key properties of 2-[2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(2-benzoyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid;2-(2-benzoyloxyacetyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(2-naphthalen-2-yloxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1,3,3,3-pentafluoro-2-[2-(naphthalene-2-carbonyloxy)acetyl]oxypropane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-(2-naphthalen-2-yloxyacetyl)oxypropane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-(2-phenoxyacetyl)oxypropane-1-sulfonic acid?
2-[2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(2-benzoyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid;2-(2-benzoyloxyacetyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(2-naphthalen-2-yloxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1,3,3,3-pentafluoro-2-[2-(naphthalene-2-carbonyloxy)acetyl]oxypropane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-(2-naphthalen-2-yloxyacetyl)oxypropane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-(2-phenoxyacetyl)oxypropane-1-sulfonic acid has a molecular weight of 3584.78 g/mol, XLogP of 18.58, 56 rotatable bonds, 9 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(2-benzoyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid;2-(2-benzoyloxyacetyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(2-naphthalen-2-yloxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1,3,3,3-pentafluoro-2-[2-(naphthalene-2-carbonyloxy)acetyl]oxypropane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-(2-naphthalen-2-yloxyacetyl)oxypropane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-(2-phenoxyacetyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 157193381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).