tert-butyl 2-(4-bromophenyl)sulfinylacetate

C12H15BrO3S — CID 142845757

IUPACtert-butyl 2-(4-bromophenyl)sulfinylacetate
SMILESCC(C)(C)OC(=O)CS(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrO3S/c1-12(2,3)16-11(14)8-17(15)10-6-4-9(13)5-7-10/h4-7H,8H2,1-3H3
InChIKeyMSLXWLPTQMJXOL-UHFFFAOYSA-N
MW319.22 g/mol
LogP2.90
Rot. Bonds3

About tert-butyl 2-(4-bromophenyl)sulfinylacetate

tert-butyl 2-(4-bromophenyl)sulfinylacetate (PubChem CID 142845757) has the molecular formula C12H15BrO3S and a molecular weight of 319.22 g/mol. Its IUPAC name is tert-butyl 2-(4-bromophenyl)sulfinylacetate.

Molecular Properties

Compound Nametert-butyl 2-(4-bromophenyl)sulfinylacetate
PubChem CID142845757
Molecular FormulaC12H15BrO3S
Molecular Weight319.22 g/mol
Exact Mass317.99
IUPAC Nametert-butyl 2-(4-bromophenyl)sulfinylacetate
SMILESCC(C)(C)OC(=O)CS(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrO3S/c1-12(2,3)16-11(14)8-17(15)10-6-4-9(13)5-7-10/h4-7H,8H2,1-3H3
InChIKeyMSLXWLPTQMJXOL-UHFFFAOYSA-N
XLogP2.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 5-(4-bromophenyl)-5-oxopentanoate
CID 146502314
tert-butyl 4-[(4-bromophenyl)sulfinylmethyl]piperidine-1-carboxylate
CID 155231666
tert-butyl 2-(2-chlorophenyl)sulfinylacetate
CID 154977999
tert-butyl 2-[(S)-(2-methoxyphenyl)sulfinyl]acetate
CID 138538379
2-(4-bromophenyl)sulfinyl-1-(3-methoxyphenyl)ethanone
CID 64641307
tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate
CID 69234723
tert-butyl (4S)-4-(4-bromophenoxy)pentanoate
CID 153054942
tert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-hydroxybutanoate
CID 157153088
2-(4-bromophenyl)sulfinyl-1-(3,4-dichlorophenyl)ethanone
CID 64641102
ethyl 2-[4-(trifluoromethyl)phenyl]sulfinylacetate
CID 162600200
tert-butyl 4-[(Z)-2-(4-bromophenyl)ethenyl]benzoate
CID 18647963
tert-butyl 4-[(4-bromophenyl)methyl-methylamino]-4-oxobutanoate
CID 106707116

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-bromophenyl)sulfinylacetate?
The IUPAC name of tert-butyl 2-(4-bromophenyl)sulfinylacetate (CID 142845757) is tert-butyl 2-(4-bromophenyl)sulfinylacetate.
What is the SMILES notation for tert-butyl 2-(4-bromophenyl)sulfinylacetate?
The canonical SMILES for tert-butyl 2-(4-bromophenyl)sulfinylacetate is CC(C)(C)OC(=O)CS(=O)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl 2-(4-bromophenyl)sulfinylacetate?
The InChIKey is MSLXWLPTQMJXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3S/c1-12(2,3)16-11(14)8-17(15)10-6-4-9(13)5-7-10/h4-7H,8H2,1-3H3.
What are the key properties of tert-butyl 2-(4-bromophenyl)sulfinylacetate?
tert-butyl 2-(4-bromophenyl)sulfinylacetate has a molecular weight of 319.22 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-bromophenyl)sulfinylacetate is sourced from PubChem (CID 142845757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).