1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-(5-hydroxyadamantane-2-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-[(5-hydroxy-2-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-(4-oxoadamantane-2-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-[(4-oxo-2-adamantyl)methoxy]ethanesulfonic acid

C104H144F16O44S8 — CID 157461039

About 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-(5-hydroxyadamantane-2-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-[(5-hydroxy-2-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-(4-oxoadamantane-2-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-[(4-oxo-2-adamantyl)methoxy]ethanesulfonic acid

1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-(5-hydroxyadamantane-2-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-[(5-hydroxy-2-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-(4-oxoadamantane-2-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-[(4-oxo-2-adamantyl)methoxy]ethanesulfonic acid (PubChem CID 157461039) has the molecular formula C104H144F16O44S8 and a molecular weight of 2658.76 g/mol. Its IUPAC name is 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-(5-hydroxyadamantane-2-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-[(5-hydroxy-2-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-(4-oxoadamantane-2-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-[(4-oxo-2-adamantyl)methoxy]ethanesulfonic acid.

Molecular Properties

• Compound Name: 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-(5-hydroxyadamantane-2-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-[(5-hydroxy-2-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-(4-oxoadamantane-2-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-[(4-oxo-2-adamantyl)methoxy]ethanesulfonic acid
• PubChem CID: 157461039
• Molecular Formula: C104H144F16O44S8
• Molecular Weight: 2658.76 g/mol
• Exact Mass: 2656.65
• IUPAC Name: 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-(5-hydroxyadamantane-2-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-[(5-hydroxy-2-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-(4-oxoadamantane-2-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-[(4-oxo-2-adamantyl)methoxy]ethanesulfonic acid
• SMILES: O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(O)(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)O)C1C2CC3CC1CC(O)(C3)C2.O=C1C2CC3CC(C2)C(C(=O)OCC(F)(F)S(=O)(=O)O)C1C3.O=C1C2CC3CC(C2)C(COCC(F)(F)S(=O)(=O)O)C1C3.O=C1C2CC3CC1CC(C(=O)OCC(F)(F)S(=O)(=O)O)(C3)C2.O=C1C2CC3CC1CC(COCC(F)(F)S(=O)(=O)O)(C3)C2.O=S(=O)(O)C(F)(F)COCC12CC3CC(CC(O)(C3)C1)C2.O=S(=O)(O)C(F)(F)COCC1C2CC3CC1CC(O)(C3)C2
• InChI: InChI=1S/C13H18F2O6S.C13H16F2O6S.C13H18F2O6S.C13H16F2O6S.C13H20F2O5S.C13H18F2O5S.C13H20F2O5S.C13H18F2O5S/c14-13(15,22(18,19)20)7-21-10(16)11-2-8-1-9(3-11)5-12(17,4-8)6-11;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(15,22(18,19)20)6-21-11(16)10-8-1-7-2-9(10)5-12(17,3-7)4-8;14-13(15,22(18,19)20)5-21-12(17)10-7-1-6-2-8(4-7)11(16)9(10)3-6;14-13(15,21(17,18)19)8-20-7-11-2-9-1-10(3-11)5-12(16,4-9)6-11;14-13(15,21(17,18)19)7-20-6-12-3-8-1-9(4-12)11(16)10(2-8)5-12;14-13(15,21(17,18)19)7-20-6-11-9-1-8-2-10(11)5-12(16,3-8)4-9;14-13(15,21(17,18)19)6-20-5-11-8-1-7-2-9(4-8)12(16)10(11)3-7/h8-9,17H,1-7H2,(H,18,19,20);7-9H,1-6H2,(H,18,19,20);7-10,17H,1-6H2,(H,18,19,20);6-10H,1-5H2,(H,18,19,20);9-10,16H,1-8H2,(H,17,18,19);8-10H,1-7H2,(H,17,18,19);8-11,16H,1-7H2,(H,17,18,19);7-11H,1-6H2,(H,17,18,19)
• InChIKey: BTXPWAXYAKCCSM-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 726.28 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 36
• Rotatable Bonds: 36
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2658.76
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	36

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 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-(5-hydroxyadamantane-2-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-[(5-hydroxy-2-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-(4-oxoadamantane-2-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-[(4-oxo-2-adamantyl)methoxy]ethanesulfonic acid?

The IUPAC name of 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-(5-hydroxyadamantane-2-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-[(5-hydroxy-2-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-(4-oxoadamantane-2-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-[(4-oxo-2-adamantyl)methoxy]ethanesulfonic acid (CID 157461039) is 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-(5-hydroxyadamantane-2-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-[(5-hydroxy-2-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-(4-oxoadamantane-2-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-[(4-oxo-2-adamantyl)methoxy]ethanesulfonic acid.

What is the SMILES notation for 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-(5-hydroxyadamantane-2-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-[(5-hydroxy-2-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-(4-oxoadamantane-2-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-[(4-oxo-2-adamantyl)methoxy]ethanesulfonic acid?

The canonical SMILES for 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-(5-hydroxyadamantane-2-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-[(5-hydroxy-2-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-(4-oxoadamantane-2-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-[(4-oxo-2-adamantyl)methoxy]ethanesulfonic acid is O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(O)(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)O)C1C2CC3CC1CC(O)(C3)C2.O=C1C2CC3CC(C2)C(C(=O)OCC(F)(F)S(=O)(=O)O)C1C3.O=C1C2CC3CC(C2)C(COCC(F)(F)S(=O)(=O)O)C1C3.O=C1C2CC3CC1CC(C(=O)OCC(F)(F)S(=O)(=O)O)(C3)C2.O=C1C2CC3CC1CC(COCC(F)(F)S(=O)(=O)O)(C3)C2.O=S(=O)(O)C(F)(F)COCC12CC3CC(CC(O)(C3)C1)C2.O=S(=O)(O)C(F)(F)COCC1C2CC3CC1CC(O)(C3)C2.

What is the InChIKey of 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-(5-hydroxyadamantane-2-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-[(5-hydroxy-2-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-(4-oxoadamantane-2-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-[(4-oxo-2-adamantyl)methoxy]ethanesulfonic acid?

The InChIKey is BTXPWAXYAKCCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O6S.C13H16F2O6S.C13H18F2O6S.C13H16F2O6S.C13H20F2O5S.C13H18F2O5S.C13H20F2O5S.C13H18F2O5S/c14-13(15,22(18,19)20)7-21-10(16)11-2-8-1-9(3-11)5-12(17,4-8)6-11;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(15,22(18,19)20)6-21-11(16)10-8-1-7-2-9(10)5-12(17,3-7)4-8;14-13(15,22(18,19)20)5-21-12(17)10-7-1-6-2-8(4-7)11(16)9(10)3-6;14-13(15,21(17,18)19)8-20-7-11-2-9-1-10(3-11)5-12(16,4-9)6-11;14-13(15,21(17,18)19)7-20-6-12-3-8-1-9(4-12)11(16)10(2-8)5-12;14-13(15,21(17,18)19)7-20-6-11-9-1-8-2-10(11)5-12(16,3-8)4-9;14-13(15,21(17,18)19)6-20-5-11-8-1-7-2-9(4-8)12(16)10(11)3-7/h8-9,17H,1-7H2,(H,18,19,20);7-9H,1-6H2,(H,18,19,20);7-10,17H,1-6H2,(H,18,19,20);6-10H,1-5H2,(H,18,19,20);9-10,16H,1-8H2,(H,17,18,19);8-10H,1-7H2,(H,17,18,19);8-11,16H,1-7H2,(H,17,18,19);7-11H,1-6H2,(H,17,18,19).

What are the key properties of 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-(5-hydroxyadamantane-2-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-[(5-hydroxy-2-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-(4-oxoadamantane-2-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-[(4-oxo-2-adamantyl)methoxy]ethanesulfonic acid?

1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-(5-hydroxyadamantane-2-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-[(5-hydroxy-2-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-(4-oxoadamantane-2-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-[(4-oxo-2-adamantyl)methoxy]ethanesulfonic acid has a molecular weight of 2658.76 g/mol, XLogP of 12.31, 36 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-(5-hydroxyadamantane-2-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-[(5-hydroxy-2-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-(4-oxoadamantane-2-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-[(4-oxo-2-adamantyl)methoxy]ethanesulfonic acid is sourced from PubChem (CID 157461039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).