4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate

C125H152F22O54S11-10 — CID 157273036

About 4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate

4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate (PubChem CID 157273036) has the molecular formula C125H152F22O54S11-10 and a molecular weight of 3289.23 g/mol. Its IUPAC name is 4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate.

Molecular Properties

• Compound Name: 4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate
• PubChem CID: 157273036
• Molecular Formula: C125H152F22O54S11-10
• Molecular Weight: 3289.23 g/mol
• Exact Mass: 3286.58
• IUPAC Name: 4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate
• SMILES: O=C(CC(F)(F)S(=O)(=O)[O-])OC12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(C1)C(O)C(C3)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C1CCCCC1.O=C(OCC(F)(F)S(=O)(=O)[O-])c1ccccc1.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1.O=C(OCCCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C1C2CC3CC1CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.O=S(=O)(OCC(F)(F)S(=O)(=O)[O-])c1ccc2c(c1)oc1ccccc12
• InChI: InChI=1S/C15H21F3O5S.C15H22F2O5S.C14H10F2O7S2.C13H18F2O6S.C13H16F2O6S.2C13H18F2O5S.C11H17F3O5S.C9H14F2O5S.C9H8F2O5S/c16-12(15(17,18)24(20,21)22)1-2-23-13(19)14-6-9-3-10(7-14)5-11(4-9)8-14;16-15(17,23(19,20)21)2-1-3-22-13(18)14-7-10-4-11(8-14)6-12(5-10)9-14;15-14(16,25(19,20)21)8-22-24(17,18)9-5-6-11-10-3-1-2-4-12(10)23-13(11)7-9;2*14-13(15,22(18,19)20)6-21-11(17)12-3-7-1-8(4-12)10(16)9(2-7)5-12;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;14-13(15,21(17,18)19)7-11(16)20-12-4-8-1-9(5-12)3-10(2-8)6-12;12-9(11(13,14)20(16,17)18)6-7-19-10(15)8-4-2-1-3-5-8;2*10-9(11,17(13,14)15)6-16-8(12)7-4-2-1-3-5-7/h9-12H,1-8H2,(H,20,21,22);10-12H,1-9H2,(H,19,20,21);1-7H,8H2,(H,19,20,21);7-10,16H,1-6H2,(H,18,19,20);7-9H,1-6H2,(H,18,19,20);2*8-10H,1-7H2,(H,17,18,19);8-9H,1-7H2,(H,16,17,18);7H,1-6H2,(H,13,14,15);1-5H,6H2,(H,13,14,15)/p-10
• InChIKey: AYTKHYBSFYXMBU-UHFFFAOYSA-D
• XLogP: 17.74
• TPSA: 902.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 54
• Rotatable Bonds: 47
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3289.23
LogP ≤ 5	17.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	54

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate?

The IUPAC name of 4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate (CID 157273036) is 4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate.

What is the SMILES notation for 4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate?

The canonical SMILES for 4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate is O=C(CC(F)(F)S(=O)(=O)[O-])OC12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(C1)C(O)C(C3)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C1CCCCC1.O=C(OCC(F)(F)S(=O)(=O)[O-])c1ccccc1.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1.O=C(OCCCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C1C2CC3CC1CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.O=S(=O)(OCC(F)(F)S(=O)(=O)[O-])c1ccc2c(c1)oc1ccccc12.

What is the InChIKey of 4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate?

The InChIKey is AYTKHYBSFYXMBU-UHFFFAOYSA-D. The full InChI is InChI=1S/C15H21F3O5S.C15H22F2O5S.C14H10F2O7S2.C13H18F2O6S.C13H16F2O6S.2C13H18F2O5S.C11H17F3O5S.C9H14F2O5S.C9H8F2O5S/c16-12(15(17,18)24(20,21)22)1-2-23-13(19)14-6-9-3-10(7-14)5-11(4-9)8-14;16-15(17,23(19,20)21)2-1-3-22-13(18)14-7-10-4-11(8-14)6-12(5-10)9-14;15-14(16,25(19,20)21)8-22-24(17,18)9-5-6-11-10-3-1-2-4-12(10)23-13(11)7-9;2*14-13(15,22(18,19)20)6-21-11(17)12-3-7-1-8(4-12)10(16)9(2-7)5-12;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;14-13(15,21(17,18)19)7-11(16)20-12-4-8-1-9(5-12)3-10(2-8)6-12;12-9(11(13,14)20(16,17)18)6-7-19-10(15)8-4-2-1-3-5-8;2*10-9(11,17(13,14)15)6-16-8(12)7-4-2-1-3-5-7/h9-12H,1-8H2,(H,20,21,22);10-12H,1-9H2,(H,19,20,21);1-7H,8H2,(H,19,20,21);7-10,16H,1-6H2,(H,18,19,20);7-9H,1-6H2,(H,18,19,20);2*8-10H,1-7H2,(H,17,18,19);8-9H,1-7H2,(H,16,17,18);7H,1-6H2,(H,13,14,15);1-5H,6H2,(H,13,14,15)/p-10.

What are the key properties of 4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate?

4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate has a molecular weight of 3289.23 g/mol, XLogP of 17.74, 47 rotatable bonds, 1 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate is sourced from PubChem (CID 157273036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).