2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2-benzoyloxy-1,1-difluoropropane-1-sulfonate;2-(2-carboxybenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(2-hydroxybenzoyl)oxypropane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate

C84H93F14O43S7-7 — CID 159128542

About 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2-benzoyloxy-1,1-difluoropropane-1-sulfonate;2-(2-carboxybenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(2-hydroxybenzoyl)oxypropane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate

2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2-benzoyloxy-1,1-difluoropropane-1-sulfonate;2-(2-carboxybenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(2-hydroxybenzoyl)oxypropane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate (PubChem CID 159128542) has the molecular formula C84H93F14O43S7-7 and a molecular weight of 2281.07 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2-benzoyloxy-1,1-difluoropropane-1-sulfonate;2-(2-carboxybenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(2-hydroxybenzoyl)oxypropane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2-benzoyloxy-1,1-difluoropropane-1-sulfonate;2-(2-carboxybenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(2-hydroxybenzoyl)oxypropane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate
• PubChem CID: 159128542
• Molecular Formula: C84H93F14O43S7-7
• Molecular Weight: 2281.07 g/mol
• Exact Mass: 2279.30
• IUPAC Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2-benzoyloxy-1,1-difluoropropane-1-sulfonate;2-(2-carboxybenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(2-hydroxybenzoyl)oxypropane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate
• SMILES: CC(OC(=O)C12CC3CC(C1)C(=O)C(C3)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(C1)C(O)C(C3)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C1C2CC3OC(=O)C1C3O2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1ccccc1)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1ccccc1C(=O)O)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1ccccc1O)C(F)(F)S(=O)(=O)[O-]
• InChI: InChI=1S/C14H20F2O6S.C14H18F2O6S.C14H20F2O5S.C11H12F2O8S.C11H10F2O7S.C10H10F2O6S.C10H10F2O5S/c2*1-7(14(15,16)23(19,20)21)22-12(18)13-4-8-2-9(5-13)11(17)10(3-8)6-13;1-8(14(15,16)22(18,19)20)21-12(17)13-5-9-2-10(6-13)4-11(3-9)7-13;1-3(11(12,13)22(16,17)18)19-9(14)6-4-2-5-8(20-4)7(6)10(15)21-5;1-6(11(12,13)21(17,18)19)20-10(16)8-5-3-2-4-7(8)9(14)15;1-6(10(11,12)19(15,16)17)18-9(14)7-4-2-3-5-8(7)13;1-7(10(11,12)18(14,15)16)17-9(13)8-5-3-2-4-6-8/h7-11,17H,2-6H2,1H3,(H,19,20,21);7-10H,2-6H2,1H3,(H,19,20,21);8-11H,2-7H2,1H3,(H,18,19,20);3-8H,2H2,1H3,(H,16,17,18);2-6H,1H3,(H,14,15)(H,17,18,19);2-6,13H,1H3,(H,15,16,17);2-7H,1H3,(H,14,15,16)/p-7
• InChIKey: KGOXTOAVGAJGBX-UHFFFAOYSA-G
• XLogP: 7.87
• TPSA: 714.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 42
• Rotatable Bonds: 29
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2281.07
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2-benzoyloxy-1,1-difluoropropane-1-sulfonate;2-(2-carboxybenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(2-hydroxybenzoyl)oxypropane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate?

The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2-benzoyloxy-1,1-difluoropropane-1-sulfonate;2-(2-carboxybenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(2-hydroxybenzoyl)oxypropane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate (CID 159128542) is 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2-benzoyloxy-1,1-difluoropropane-1-sulfonate;2-(2-carboxybenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(2-hydroxybenzoyl)oxypropane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate.

What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2-benzoyloxy-1,1-difluoropropane-1-sulfonate;2-(2-carboxybenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(2-hydroxybenzoyl)oxypropane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate?

The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2-benzoyloxy-1,1-difluoropropane-1-sulfonate;2-(2-carboxybenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(2-hydroxybenzoyl)oxypropane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate is CC(OC(=O)C12CC3CC(C1)C(=O)C(C3)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(C1)C(O)C(C3)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C1C2CC3OC(=O)C1C3O2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1ccccc1)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1ccccc1C(=O)O)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1ccccc1O)C(F)(F)S(=O)(=O)[O-].

What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2-benzoyloxy-1,1-difluoropropane-1-sulfonate;2-(2-carboxybenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(2-hydroxybenzoyl)oxypropane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate?

The InChIKey is KGOXTOAVGAJGBX-UHFFFAOYSA-G. The full InChI is InChI=1S/C14H20F2O6S.C14H18F2O6S.C14H20F2O5S.C11H12F2O8S.C11H10F2O7S.C10H10F2O6S.C10H10F2O5S/c2*1-7(14(15,16)23(19,20)21)22-12(18)13-4-8-2-9(5-13)11(17)10(3-8)6-13;1-8(14(15,16)22(18,19)20)21-12(17)13-5-9-2-10(6-13)4-11(3-9)7-13;1-3(11(12,13)22(16,17)18)19-9(14)6-4-2-5-8(20-4)7(6)10(15)21-5;1-6(11(12,13)21(17,18)19)20-10(16)8-5-3-2-4-7(8)9(14)15;1-6(10(11,12)19(15,16)17)18-9(14)7-4-2-3-5-8(7)13;1-7(10(11,12)18(14,15)16)17-9(13)8-5-3-2-4-6-8/h7-11,17H,2-6H2,1H3,(H,19,20,21);7-10H,2-6H2,1H3,(H,19,20,21);8-11H,2-7H2,1H3,(H,18,19,20);3-8H,2H2,1H3,(H,16,17,18);2-6H,1H3,(H,14,15)(H,17,18,19);2-6,13H,1H3,(H,15,16,17);2-7H,1H3,(H,14,15,16)/p-7.

What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2-benzoyloxy-1,1-difluoropropane-1-sulfonate;2-(2-carboxybenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(2-hydroxybenzoyl)oxypropane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate?

2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2-benzoyloxy-1,1-difluoropropane-1-sulfonate;2-(2-carboxybenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(2-hydroxybenzoyl)oxypropane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate has a molecular weight of 2281.07 g/mol, XLogP of 7.87, 29 rotatable bonds, 3 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2-benzoyloxy-1,1-difluoropropane-1-sulfonate;2-(2-carboxybenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(2-hydroxybenzoyl)oxypropane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate is sourced from PubChem (CID 159128542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).