tert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate

C22H25BrO5S — CID 58623093

IUPACtert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(Br)cc3)cc2)CCOCC1
InChIInChI=1S/C22H25BrO5S/c1-21(2,3)28-20(24)22(12-14-27-15-13-22)29(25,26)19-10-6-17(7-11-19)16-4-8-18(23)9-5-16/h4-11H,12-15H2,1-3H3
InChIKeyRDGWHPXMHSKCFE-UHFFFAOYSA-N
MW481.41 g/mol
LogP4.78
Rot. Bonds4

About tert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate

tert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate (PubChem CID 58623093) has the molecular formula C22H25BrO5S and a molecular weight of 481.41 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate
PubChem CID58623093
Molecular FormulaC22H25BrO5S
Molecular Weight481.41 g/mol
Exact Mass480.06
IUPAC Nametert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(Br)cc3)cc2)CCOCC1
InChIInChI=1S/C22H25BrO5S/c1-21(2,3)28-20(24)22(12-14-27-15-13-22)29(25,26)19-10-6-17(7-11-19)16-4-8-18(23)9-5-16/h4-11H,12-15H2,1-3H3
InChIKeyRDGWHPXMHSKCFE-UHFFFAOYSA-N
XLogP4.78
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate (CID 58623093) is tert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate is CC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(Br)cc3)cc2)CCOCC1.
What is the InChIKey of tert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate?
The InChIKey is RDGWHPXMHSKCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrO5S/c1-21(2,3)28-20(24)22(12-14-27-15-13-22)29(25,26)19-10-6-17(7-11-19)16-4-8-18(23)9-5-16/h4-11H,12-15H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate?
tert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate has a molecular weight of 481.41 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate is sourced from PubChem (CID 58623093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).