1-[3-bromo-4-[4-(trifluoromethyl)phenyl]sulfinylphenyl]ethanone

C15H10BrF3O2S — CID 122641588

IUPAC1-[3-bromo-4-[4-(trifluoromethyl)phenyl]sulfinylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)c2ccc(C(F)(F)F)cc2)c(Br)c1
InChIInChI=1S/C15H10BrF3O2S/c1-9(20)10-2-7-14(13(16)8-10)22(21)12-5-3-11(4-6-12)15(17,18)19/h2-8H,1H3
InChIKeyCELWCXBMKCEQDK-UHFFFAOYSA-N
MW391.21 g/mol
LogP4.84
Rot. Bonds3

About 1-[3-bromo-4-[4-(trifluoromethyl)phenyl]sulfinylphenyl]ethanone

1-[3-bromo-4-[4-(trifluoromethyl)phenyl]sulfinylphenyl]ethanone (PubChem CID 122641588) has the molecular formula C15H10BrF3O2S and a molecular weight of 391.21 g/mol. Its IUPAC name is 1-[3-bromo-4-[4-(trifluoromethyl)phenyl]sulfinylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-4-[4-(trifluoromethyl)phenyl]sulfinylphenyl]ethanone
PubChem CID122641588
Molecular FormulaC15H10BrF3O2S
Molecular Weight391.21 g/mol
Exact Mass389.95
IUPAC Name1-[3-bromo-4-[4-(trifluoromethyl)phenyl]sulfinylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)c2ccc(C(F)(F)F)cc2)c(Br)c1
InChIInChI=1S/C15H10BrF3O2S/c1-9(20)10-2-7-14(13(16)8-10)22(21)12-5-3-11(4-6-12)15(17,18)19/h2-8H,1H3
InChIKeyCELWCXBMKCEQDK-UHFFFAOYSA-N
XLogP4.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-Bromophenyl)(4-(methylsulfonyl)phenyl)methanone
CID 21262853
2-(4-Bromophenyl)sulfonyl-1-phenylethanone
CID 765822
1-[4-[(E)-1-(4-bromophenyl)sulfonyl-3,3,3-trifluoroprop-1-enyl]phenyl]ethanone
CID 168283890
1-(4-Bromophenyl)-2-tosylethanone
CID 281446
1-(4-Bromophenyl)-2-(phenylsulfonyl)ethanone
CID 689074
1-(4-Bromophenyl)-3-(phenylsulfonyl)propan-1-one
CID 44437634
(E)-1-(3-bromophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5379144
1-(4-Bromophenyl)-3-((4-methylphenyl)sulfonyl)-1-propanone
CID 4176145
(E)-3-(4-bromophenyl)sulfonyl-1-(4-fluorophenyl)prop-2-en-1-one
CID 5713201
(E)-1-(4-bromophenyl)-3-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one
CID 52944443
(E)-1-(4-bromophenyl)-3-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 52949530
(2Z)-7-bromo-2-[(4-fluorophenyl)methylidene]-1-benzothiophen-3-one
CID 155813887

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[4-(trifluoromethyl)phenyl]sulfinylphenyl]ethanone?
The IUPAC name of 1-[3-bromo-4-[4-(trifluoromethyl)phenyl]sulfinylphenyl]ethanone (CID 122641588) is 1-[3-bromo-4-[4-(trifluoromethyl)phenyl]sulfinylphenyl]ethanone.
What is the SMILES notation for 1-[3-bromo-4-[4-(trifluoromethyl)phenyl]sulfinylphenyl]ethanone?
The canonical SMILES for 1-[3-bromo-4-[4-(trifluoromethyl)phenyl]sulfinylphenyl]ethanone is CC(=O)c1ccc(S(=O)c2ccc(C(F)(F)F)cc2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-[4-(trifluoromethyl)phenyl]sulfinylphenyl]ethanone?
The InChIKey is CELWCXBMKCEQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3O2S/c1-9(20)10-2-7-14(13(16)8-10)22(21)12-5-3-11(4-6-12)15(17,18)19/h2-8H,1H3.
What are the key properties of 1-[3-bromo-4-[4-(trifluoromethyl)phenyl]sulfinylphenyl]ethanone?
1-[3-bromo-4-[4-(trifluoromethyl)phenyl]sulfinylphenyl]ethanone has a molecular weight of 391.21 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[4-(trifluoromethyl)phenyl]sulfinylphenyl]ethanone is sourced from PubChem (CID 122641588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).