2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate

C24H29F2O7S- — CID 58363961

IUPAC2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESCCC(C)c1ccc(C(=O)OC23CC4CC(CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C2)C3)cc1
InChIInChI=1S/C24H30F2O7S/c1-3-15(2)18-4-6-19(7-5-18)20(27)33-23-11-16-8-17(12-23)10-22(9-16,13-23)14-32-21(28)24(25,26)34(29,30)31/h4-7,15-17H,3,8-14H2,1-2H3,(H,29,30,31)/p-1
InChIKeyQEUXPOHSHGGQOC-UHFFFAOYSA-M
MW499.55 g/mol
LogP4.38
Rot. Bonds8

About 2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate

2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 58363961) has the molecular formula C24H29F2O7S- and a molecular weight of 499.55 g/mol. Its IUPAC name is 2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

Compound Name2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate
PubChem CID58363961
Molecular FormulaC24H29F2O7S-
Molecular Weight499.55 g/mol
Exact Mass499.16
IUPAC Name2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESCCC(C)c1ccc(C(=O)OC23CC4CC(CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C2)C3)cc1
InChIInChI=1S/C24H30F2O7S/c1-3-15(2)18-4-6-19(7-5-18)20(27)33-23-11-16-8-17(12-23)10-22(9-16,13-23)14-32-21(28)24(25,26)34(29,30)31/h4-7,15-17H,3,8-14H2,1-2H3,(H,29,30,31)/p-1
InChIKeyQEUXPOHSHGGQOC-UHFFFAOYSA-M
XLogP4.38
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate with MolForge

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Related Compounds

p-Toluic acid, 1-adamantylmethyl ester
CID 530456
[(3R)-3-[(1S,4R)-4-ethenyl-1-methyl-2-(trifluoromethylsulfonyloxy)cyclohex-2-en-1-yl]butyl] benzoate
CID 134940779
Methyl 4-tricyclo[3.3.1.13,7]dec-1-ylbenZoate
CID 14171293
1-Adamantyl 4-methylbenzoate
CID 59630373
[1-(1-Adamantyl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 17411913
4-Trifluoromethylbenzoic acid. 2-adamantyl ester
CID 584373
3-Trifluoromethylbenzoic acid, 2-(1-adamantyl)ethyl ester
CID 584873
4-Trifluoromethylbenzoic acid. 1-adamantylmethyl ester
CID 585228
3-Trifluoromethylbenzoic acid, 1-adamantylmethyl ester
CID 585241
2-(Trifluoromethyl)benzoic acid. 1-adamantylmethyl ester
CID 585242
4-Trifluoromethylbenzoic acid. 2-(1-adamantyl)ethyl ester
CID 585338
2-(Trifluoromethyl)benzoic acid. 2-(1-adamantyl)ethyl ester
CID 585354

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate?
The IUPAC name of 2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate (CID 58363961) is 2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate.
What is the SMILES notation for 2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate?
The canonical SMILES for 2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate is CCC(C)c1ccc(C(=O)OC23CC4CC(CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C2)C3)cc1.
What is the InChIKey of 2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate?
The InChIKey is QEUXPOHSHGGQOC-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H30F2O7S/c1-3-15(2)18-4-6-19(7-5-18)20(27)33-23-11-16-8-17(12-23)10-22(9-16,13-23)14-32-21(28)24(25,26)34(29,30)31/h4-7,15-17H,3,8-14H2,1-2H3,(H,29,30,31)/p-1.
What are the key properties of 2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate?
2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 499.55 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 58363961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).