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

C19H21BrO4S — CID 58623103

IUPAC2,2-dimethylpropyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate
SMILESCC(C)(C)COC(=O)CS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H21BrO4S/c1-19(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/h4-11H,12-13H2,1-3H3
InChIKeyIAXXDSVCFYONNT-UHFFFAOYSA-N
MW425.34 g/mol
LogP4.48
Rot. Bonds5

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

2,2-dimethylpropyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate (PubChem CID 58623103) has the molecular formula C19H21BrO4S and a molecular weight of 425.34 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate
PubChem CID58623103
Molecular FormulaC19H21BrO4S
Molecular Weight425.34 g/mol
Exact Mass424.03
IUPAC Name2,2-dimethylpropyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate
SMILESCC(C)(C)COC(=O)CS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H21BrO4S/c1-19(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/h4-11H,12-13H2,1-3H3
InChIKeyIAXXDSVCFYONNT-UHFFFAOYSA-N
XLogP4.48
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.34
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trichloroethyl 2-(4-methylphenyl)sulfonylacetate
CID 14709852
2-(4-bromophenyl)sulfonylacetate
CID 7744989
2,2-dimethylpropyl 4-bromobenzoate
CID 11054767
1-(4-bromophenyl)sulfonyl-3-methoxypropan-2-one
CID 107508460
1-(4-bromophenyl)-3-(4-methylphenyl)sulfonylpropan-2-one
CID 167548064
2-(4-bromophenyl)sulfonyl-1-phenylethanone
CID 765822
ethyl 2-(4-propanoylphenyl)sulfonylacetate
CID 82164552
2-(4-bromophenyl)sulfonylethyl 2-methylpropanoate
CID 67219058
methyl 2-[4-[(3-bromophenyl)methylamino]phenyl]sulfonylacetate
CID 118910720
tert-butyl 2-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonylacetate;1-(2-ethoxyethoxy)-4-(4-methylsulfonylphenyl)benzene
CID 161121621
tert-butyl (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoate
CID 10767122
ethyl 3-[4-(4-bromophenyl)phenyl]-3-hydroxybutanoate
CID 22718779

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate?
The IUPAC name of 2,2-dimethylpropyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate (CID 58623103) is 2,2-dimethylpropyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate.
What is the SMILES notation for 2,2-dimethylpropyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate?
The canonical SMILES for 2,2-dimethylpropyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate is CC(C)(C)COC(=O)CS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of 2,2-dimethylpropyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate?
The InChIKey is IAXXDSVCFYONNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO4S/c1-19(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/h4-11H,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-bromophenyl)phenyl]sulfonylacetate has a molecular weight of 425.34 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate is sourced from PubChem (CID 58623103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).