1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

C89H146F2O17S2 — CID 161104785

About 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 161104785) has the molecular formula C89H146F2O17S2 and a molecular weight of 1590.26 g/mol. Its IUPAC name is 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
• PubChem CID: 161104785
• Molecular Formula: C89H146F2O17S2
• Molecular Weight: 1590.26 g/mol
• Exact Mass: 1589.00
• IUPAC Name: 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
• SMILES: C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-]
• InChI: InChI=1S/C24H25O2S.C18H30O2.C16H26O3.C13H18F2O6S.C10H16O4.8CH4/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;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;14-13(15,22(18,19)20)10(16)21-7-11-2-8-1-9(3-11)5-12(17,4-8)6-11;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;;;;;;;;/h5-18H,4H2,1-3H3;12-15H,5-11H2,1-4H3;11-12,18H,4-10H2,1-3H3;8-9,17H,1-7H2,(H,18,19,20);7H,4-6H2,1-3H3;8*1H4/q+1;;;;;;;;;;;;/p-1
• InChIKey: UIXCVHLJDWWYSA-UHFFFAOYSA-M
• XLogP: 21.11
• TPSA: 255.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1590.26
LogP ≤ 5	21.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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': 'phenol_ester', '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-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The IUPAC name of 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (CID 161104785) is 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.

What is the SMILES notation for 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The canonical SMILES for 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate is C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].

What is the InChIKey of 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The InChIKey is UIXCVHLJDWWYSA-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25O2S.C18H30O2.C16H26O3.C13H18F2O6S.C10H16O4.8CH4/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;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;14-13(15,22(18,19)20)10(16)21-7-11-2-8-1-9(3-11)5-12(17,4-8)6-11;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;;;;;;;;/h5-18H,4H2,1-3H3;12-15H,5-11H2,1-4H3;11-12,18H,4-10H2,1-3H3;8-9,17H,1-7H2,(H,18,19,20);7H,4-6H2,1-3H3;8*1H4/q+1;;;;;;;;;;;;/p-1.

What are the key properties of 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 1590.26 g/mol, XLogP of 21.11, 20 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 161104785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).