2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;tetrakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate

C126H124F32O32S8 — CID 159773715

IUPAC2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;tetrakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate
SMILESFC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C1C2CC3OC(=O)C1C3O2.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccccc1.O=C1C2CC3CC1CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C13
InChIInChI=1S/C23H27F3O9S.4C17H16F5OS.C14H17F3O6S.C11H11F3O8S.C10H9F3O5S/c24-23(25,26)14(8-36(30,31)32)33-19(27)15-13-4-12-16(15)20(28)34-17(12)18(13)35-21(29)22-5-9-1-10(6-22)3-11(2-9)7-22;4*18-16(19,17(20,21)22)11-23-14-7-8-15(24-9-3-4-10-24)13-6-2-1-5-12(13)14;15-14(16,17)10(6-24(20,21)22)23-12(19)13-3-7-1-8(4-13)11(18)9(2-7)5-13;12-11(13,14)5(2-23(17,18)19)22-9(15)6-3-1-4-8(20-3)7(6)10(16)21-4;11-10(12,13)8(6-19(15,16)17)18-9(14)7-4-2-1-3-5-7/h9-18H,1-8H2,(H,30,31,32);4*1-2,5-8H,3-4,9-11H2;7-10H,1-6H2,(H,20,21,22);3-8H,1-2H2,(H,17,18,19);1-5,8H,6H2,(H,15,16,17)/q;4*+1;;;/p-4
InChIKeyNGLKLQVJPVOATG-UHFFFAOYSA-J
MW3014.82 g/mol
LogP24.75
Rot. Bonds34

About 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;tetrakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate

2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;tetrakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate (PubChem CID 159773715) has the molecular formula C126H124F32O32S8 and a molecular weight of 3014.82 g/mol. Its IUPAC name is 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;tetrakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate.

Molecular Properties

Compound Name2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;tetrakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate
PubChem CID159773715
Molecular FormulaC126H124F32O32S8
Molecular Weight3014.82 g/mol
Exact Mass3012.53
IUPAC Name2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;tetrakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate
SMILESFC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C1C2CC3OC(=O)C1C3O2.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccccc1.O=C1C2CC3CC1CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C13
InChIInChI=1S/C23H27F3O9S.4C17H16F5OS.C14H17F3O6S.C11H11F3O8S.C10H9F3O5S/c24-23(25,26)14(8-36(30,31)32)33-19(27)15-13-4-12-16(15)20(28)34-17(12)18(13)35-21(29)22-5-9-1-10(6-22)3-11(2-9)7-22;4*18-16(19,17(20,21)22)11-23-14-7-8-15(24-9-3-4-10-24)13-6-2-1-5-12(13)14;15-14(16,17)10(6-24(20,21)22)23-12(19)13-3-7-1-8(4-13)11(18)9(2-7)5-13;12-11(13,14)5(2-23(17,18)19)22-9(15)6-3-1-4-8(20-3)7(6)10(16)21-4;11-10(12,13)8(6-19(15,16)17)18-9(14)7-4-2-1-3-5-7/h9-18H,1-8H2,(H,30,31,32);4*1-2,5-8H,3-4,9-11H2;7-10H,1-6H2,(H,20,21,22);3-8H,1-2H2,(H,17,18,19);1-5,8H,6H2,(H,15,16,17)/q;4*+1;;;/p-4
InChIKeyNGLKLQVJPVOATG-UHFFFAOYSA-J
XLogP24.75
TPSA476.12 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds34
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003014.82
LogP ≤ 524.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;tetrakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;tetrakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate?
The IUPAC name of 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;tetrakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate (CID 159773715) is 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;tetrakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate.
What is the SMILES notation for 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;tetrakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate?
The canonical SMILES for 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;tetrakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate is FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C1C2CC3OC(=O)C1C3O2.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccccc1.O=C1C2CC3CC1CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C13.
What is the InChIKey of 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;tetrakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate?
The InChIKey is NGLKLQVJPVOATG-UHFFFAOYSA-J. The full InChI is InChI=1S/C23H27F3O9S.4C17H16F5OS.C14H17F3O6S.C11H11F3O8S.C10H9F3O5S/c24-23(25,26)14(8-36(30,31)32)33-19(27)15-13-4-12-16(15)20(28)34-17(12)18(13)35-21(29)22-5-9-1-10(6-22)3-11(2-9)7-22;4*18-16(19,17(20,21)22)11-23-14-7-8-15(24-9-3-4-10-24)13-6-2-1-5-12(13)14;15-14(16,17)10(6-24(20,21)22)23-12(19)13-3-7-1-8(4-13)11(18)9(2-7)5-13;12-11(13,14)5(2-23(17,18)19)22-9(15)6-3-1-4-8(20-3)7(6)10(16)21-4;11-10(12,13)8(6-19(15,16)17)18-9(14)7-4-2-1-3-5-7/h9-18H,1-8H2,(H,30,31,32);4*1-2,5-8H,3-4,9-11H2;7-10H,1-6H2,(H,20,21,22);3-8H,1-2H2,(H,17,18,19);1-5,8H,6H2,(H,15,16,17)/q;4*+1;;;/p-4.
What are the key properties of 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;tetrakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate?
2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;tetrakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate has a molecular weight of 3014.82 g/mol, XLogP of 24.75, 34 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;tetrakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate is sourced from PubChem (CID 159773715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).