tert-butyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate

C18H19BrO4S — CID 58623084

IUPACtert-butyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H19BrO4S/c1-18(2,3)23-17(20)12-24(21,22)16-10-6-14(7-11-16)13-4-8-15(19)9-5-13/h4-11H,12H2,1-3H3
InChIKeyQOSUELOUGAVRGY-UHFFFAOYSA-N
MW411.32 g/mol
LogP4.23
Rot. Bonds4

About tert-butyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate

tert-butyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate (PubChem CID 58623084) has the molecular formula C18H19BrO4S and a molecular weight of 411.32 g/mol. Its IUPAC name is tert-butyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate
PubChem CID58623084
Molecular FormulaC18H19BrO4S
Molecular Weight411.32 g/mol
Exact Mass410.02
IUPAC Nametert-butyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H19BrO4S/c1-18(2,3)23-17(20)12-24(21,22)16-10-6-14(7-11-16)13-4-8-15(19)9-5-13/h4-11H,12H2,1-3H3
InChIKeyQOSUELOUGAVRGY-UHFFFAOYSA-N
XLogP4.23
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.32
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate?
The IUPAC name of tert-butyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate (CID 58623084) is tert-butyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate.
What is the SMILES notation for tert-butyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate?
The canonical SMILES for tert-butyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate is CC(C)(C)OC(=O)CS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of tert-butyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate?
The InChIKey is QOSUELOUGAVRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO4S/c1-18(2,3)23-17(20)12-24(21,22)16-10-6-14(7-11-16)13-4-8-15(19)9-5-13/h4-11H,12H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate?
tert-butyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate has a molecular weight of 411.32 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate is sourced from PubChem (CID 58623084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).