2,2-dimethylpropyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate;2,2-dimethylpropyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate

C42H48BrF3O8S2 — CID 159320538

IUPAC2,2-dimethylpropyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate;2,2-dimethylpropyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate
SMILESCC(C)(C)COC(=O)CS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1.CC(C)(C)COC(=O)CS(=O)(=O)c1ccc(-c2ccc(CCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C23H27F3O4S.C19H21BrO4S/c1-22(2,3)16-30-21(27)15-31(28,29)20-12-10-19(11-13-20)18-8-6-17(7-9-18)5-4-14-23(24,25)26;1-19(2,3)13-24-18(21)12-25(22,23)17-10-6-15(7-11-17)14-4-8-16(20)9-5-14/h6-13H,4-5,14-16H2,1-3H3;4-11H,12-13H2,1-3H3
InChIKeyLDRYDMXVVGIXBW-UHFFFAOYSA-N
MW881.87 g/mol
LogP10.08
Rot. Bonds13

About 2,2-dimethylpropyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate;2,2-dimethylpropyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate

2,2-dimethylpropyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate;2,2-dimethylpropyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate (PubChem CID 159320538) has the molecular formula C42H48BrF3O8S2 and a molecular weight of 881.87 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate;2,2-dimethylpropyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate;2,2-dimethylpropyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate
PubChem CID159320538
Molecular FormulaC42H48BrF3O8S2
Molecular Weight881.87 g/mol
Exact Mass880.19
IUPAC Name2,2-dimethylpropyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate;2,2-dimethylpropyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate
SMILESCC(C)(C)COC(=O)CS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1.CC(C)(C)COC(=O)CS(=O)(=O)c1ccc(-c2ccc(CCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C23H27F3O4S.C19H21BrO4S/c1-22(2,3)16-30-21(27)15-31(28,29)20-12-10-19(11-13-20)18-8-6-17(7-9-18)5-4-14-23(24,25)26;1-19(2,3)13-24-18(21)12-25(22,23)17-10-6-15(7-11-17)14-4-8-16(20)9-5-14/h6-13H,4-5,14-16H2,1-3H3;4-11H,12-13H2,1-3H3
InChIKeyLDRYDMXVVGIXBW-UHFFFAOYSA-N
XLogP10.08
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.87
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2,2-Difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-phenylsulfanylacetate
CID 68234006
2-[9-(4-Bromophenyl)sulfonyloxynonoxy]-1,1-difluoro-2-oxoethanesulfonate;tris(2-tert-butylphenyl)sulfanium
CID 87124073
9-(4-Bromophenyl)sulfonyloxynonyl 2,2-difluoro-2-[tris(4-tert-butylphenyl)-lambda4-sulfanyl]oxysulfonylacetate
CID 87124075
[2-[9-(4-Bromophenyl)sulfonyloxynonoxy]-1,1-difluoro-2-oxoethyl]sulfonyl-[tris(4-tert-butylphenyl)-lambda4-sulfanyl]oxidanium
CID 91541503
5-[4-(4-Bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate
CID 123256383
9-(4-Bromophenyl)sulfonyloxynonyl 2,2-difluoro-2-[tris(2-tert-butylphenyl)-lambda4-sulfanyl]oxysulfonylacetate
CID 140547815
Tert-butyl 2-[4-(4-butylphenyl)phenyl]sulfonylacetate;1-(4-methylsulfonylphenyl)-4-(4,4,4-trifluorobutyl)benzene
CID 157214417
Tert-butyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate;1-(4-methylsulfonylphenyl)-4-(4,4,4-trifluorobutyl)benzene
CID 157602417
Tert-butyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate;tert-butyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate
CID 158513574
1-(4-Bromophenyl)-4-methylsulfonylbenzene;1-(4-methylsulfonylphenyl)-4-(4,4,4-trifluorobutyl)benzene
CID 158676034
Tert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate
CID 159389237
Tert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate
CID 160116280

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate;2,2-dimethylpropyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate?
The IUPAC name of 2,2-dimethylpropyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate;2,2-dimethylpropyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate (CID 159320538) is 2,2-dimethylpropyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate;2,2-dimethylpropyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate.
What is the SMILES notation for 2,2-dimethylpropyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate;2,2-dimethylpropyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate?
The canonical SMILES for 2,2-dimethylpropyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate;2,2-dimethylpropyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate is CC(C)(C)COC(=O)CS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1.CC(C)(C)COC(=O)CS(=O)(=O)c1ccc(-c2ccc(CCCC(F)(F)F)cc2)cc1.
What is the InChIKey of 2,2-dimethylpropyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate;2,2-dimethylpropyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate?
The InChIKey is LDRYDMXVVGIXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3O4S.C19H21BrO4S/c1-22(2,3)16-30-21(27)15-31(28,29)20-12-10-19(11-13-20)18-8-6-17(7-9-18)5-4-14-23(24,25)26;1-19(2,3)13-24-18(21)12-25(22,23)17-10-6-15(7-11-17)14-4-8-16(20)9-5-14/h6-13H,4-5,14-16H2,1-3H3;4-11H,12-13H2,1-3H3.
What are the key properties of 2,2-dimethylpropyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate;2,2-dimethylpropyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate?
2,2-dimethylpropyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate;2,2-dimethylpropyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate has a molecular weight of 881.87 g/mol, XLogP of 10.08, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate;2,2-dimethylpropyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate is sourced from PubChem (CID 159320538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).