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-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate

C102H116F16O47S8-8 — CID 165049008

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-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-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-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate (PubChem CID 165049008) has the molecular formula C102H116F16O47S8-8 and a molecular weight of 2654.51 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-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-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-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate
• PubChem CID: 165049008
• Molecular Formula: C102H116F16O47S8-8
• Molecular Weight: 2654.51 g/mol
• Exact Mass: 2652.42
• 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-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-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)C1CCCCC1C(=O)OC(C)(C)C)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1ccc2ccccc2c1)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/C15H24F2O7S.C14H20F2O6S.C14H18F2O6S.C14H20F2O5S.C14H12F2O5S.C11H10F2O7S.C10H10F2O6S.C10H10F2O5S/c1-9(15(16,17)25(20,21)22)23-12(18)10-7-5-6-8-11(10)13(19)24-14(2,3)4;2*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;1-9(14(15,16)22(18,19)20)21-13(17)12-7-6-10-4-2-3-5-11(10)8-12;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/h9-11H,5-8H2,1-4H3,(H,20,21,22);7-11,17H,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);2-9H,1H3,(H,18,19,20);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-8
• InChIKey: PJENFZVPWLWIPI-UHFFFAOYSA-F
• XLogP: 13.21
• TPSA: 789.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 46
• Rotatable Bonds: 34
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2654.51
LogP ≤ 5	13.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	46

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-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-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-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate (CID 165049008) 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-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-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-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-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-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-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)C1CCCCC1C(=O)OC(C)(C)C)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1ccc2ccccc2c1)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-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate?

The InChIKey is PJENFZVPWLWIPI-UHFFFAOYSA-F. The full InChI is InChI=1S/C15H24F2O7S.C14H20F2O6S.C14H18F2O6S.C14H20F2O5S.C14H12F2O5S.C11H10F2O7S.C10H10F2O6S.C10H10F2O5S/c1-9(15(16,17)25(20,21)22)23-12(18)10-7-5-6-8-11(10)13(19)24-14(2,3)4;2*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;1-9(14(15,16)22(18,19)20)21-13(17)12-7-6-10-4-2-3-5-11(10)8-12;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/h9-11H,5-8H2,1-4H3,(H,20,21,22);7-11,17H,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);2-9H,1H3,(H,18,19,20);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-8.

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-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-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-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate has a molecular weight of 2654.51 g/mol, XLogP of 13.21, 34 rotatable bonds, 3 hydrogen bond donors, and 46 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-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate is sourced from PubChem (CID 165049008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).