2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;1-adamantyl 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate

C77H107F3O15S2 — CID 158233302

IUPAC2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;1-adamantyl 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate
SMILESC=CC1(OC(=O)C(C)(C)CC)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC1COC(=O)C1.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H25O2S.C16H26O2.C14H19F3O5S.C13H22O2.C10H16O4/c1-4-24(2,3)23(25)26-19-15-17-22(18-16-19)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-4-15(2,3)14(17)18-16-8-11-5-12(9-16)7-13(6-11)10-16;15-14(16,17)11(7-23(19,20)21)22-12(18)13-4-8-1-9(5-13)3-10(2-8)6-13;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-10(2,3)9(12)14-7-5-8(11)13-6-7/h5-18H,4H2,1-3H3;11-13H,4-10H2,1-3H3;8-11H,1-7H2,(H,19,20,21);6H,2,5,7-10H2,1,3-4H3;7H,4-6H2,1-3H3/q+1;;;;/p-1
InChIKeyGEQLLSCFPFHPDQ-UHFFFAOYSA-M
MW1393.82 g/mol
LogP17.03
Rot. Bonds20

About 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;1-adamantyl 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate

2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;1-adamantyl 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 158233302) has the molecular formula C77H107F3O15S2 and a molecular weight of 1393.82 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;1-adamantyl 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;1-adamantyl 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate
PubChem CID158233302
Molecular FormulaC77H107F3O15S2
Molecular Weight1393.82 g/mol
Exact Mass1392.70
IUPAC Name2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;1-adamantyl 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate
SMILESC=CC1(OC(=O)C(C)(C)CC)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC1COC(=O)C1.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H25O2S.C16H26O2.C14H19F3O5S.C13H22O2.C10H16O4/c1-4-24(2,3)23(25)26-19-15-17-22(18-16-19)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-4-15(2,3)14(17)18-16-8-11-5-12(9-16)7-13(6-11)10-16;15-14(16,17)11(7-23(19,20)21)22-12(18)13-4-8-1-9(5-13)3-10(2-8)6-13;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-10(2,3)9(12)14-7-5-8(11)13-6-7/h5-18H,4H2,1-3H3;11-13H,4-10H2,1-3H3;8-11H,1-7H2,(H,19,20,21);6H,2,5,7-10H2,1,3-4H3;7H,4-6H2,1-3H3/q+1;;;;/p-1
InChIKeyGEQLLSCFPFHPDQ-UHFFFAOYSA-M
XLogP17.03
TPSA215.00 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001393.82
LogP ≤ 517.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;1-adamantyl 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;1-adamantyl 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;1-adamantyl 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate (CID 158233302) is 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;1-adamantyl 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;1-adamantyl 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;1-adamantyl 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate is C=CC1(OC(=O)C(C)(C)CC)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC1COC(=O)C1.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;1-adamantyl 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The InChIKey is GEQLLSCFPFHPDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25O2S.C16H26O2.C14H19F3O5S.C13H22O2.C10H16O4/c1-4-24(2,3)23(25)26-19-15-17-22(18-16-19)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-4-15(2,3)14(17)18-16-8-11-5-12(9-16)7-13(6-11)10-16;15-14(16,17)11(7-23(19,20)21)22-12(18)13-4-8-1-9(5-13)3-10(2-8)6-13;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-10(2,3)9(12)14-7-5-8(11)13-6-7/h5-18H,4H2,1-3H3;11-13H,4-10H2,1-3H3;8-11H,1-7H2,(H,19,20,21);6H,2,5,7-10H2,1,3-4H3;7H,4-6H2,1-3H3/q+1;;;;/p-1.
What are the key properties of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;1-adamantyl 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate?
2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;1-adamantyl 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 1393.82 g/mol, XLogP of 17.03, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;1-adamantyl 2,2-dimethylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 158233302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).