1-(2,5-dibromothiophen-3-yl)-2-(3,4-difluorophenyl)sulfonylethanone

C12H6Br2F2O3S2 — CID 64642993

IUPAC1-(2,5-dibromothiophen-3-yl)-2-(3,4-difluorophenyl)sulfonylethanone
SMILESO=C(CS(=O)(=O)c1ccc(F)c(F)c1)c1cc(Br)sc1Br
InChIInChI=1S/C12H6Br2F2O3S2/c13-11-4-7(12(14)20-11)10(17)5-21(18,19)6-1-2-8(15)9(16)3-6/h1-4H,5H2
InChIKeyZHXBVTMYFLOJIO-UHFFFAOYSA-N
MW460.12 g/mol
LogP4.21
Rot. Bonds4

About 1-(2,5-dibromothiophen-3-yl)-2-(3,4-difluorophenyl)sulfonylethanone

1-(2,5-dibromothiophen-3-yl)-2-(3,4-difluorophenyl)sulfonylethanone (PubChem CID 64642993) has the molecular formula C12H6Br2F2O3S2 and a molecular weight of 460.12 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-(3,4-difluorophenyl)sulfonylethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-(3,4-difluorophenyl)sulfonylethanone
PubChem CID64642993
Molecular FormulaC12H6Br2F2O3S2
Molecular Weight460.12 g/mol
Exact Mass457.81
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-(3,4-difluorophenyl)sulfonylethanone
SMILESO=C(CS(=O)(=O)c1ccc(F)c(F)c1)c1cc(Br)sc1Br
InChIInChI=1S/C12H6Br2F2O3S2/c13-11-4-7(12(14)20-11)10(17)5-21(18,19)6-1-2-8(15)9(16)3-6/h1-4H,5H2
InChIKeyZHXBVTMYFLOJIO-UHFFFAOYSA-N
XLogP4.21
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.12
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dibromothiophen-3-yl)-2-(4-methylphenyl)sulfonylethanone
CID 64644455
1-(2,5-dibromothiophen-3-yl)-2-methylsulfonylethanone
CID 62784747
1-(2,5-dibromothiophen-3-yl)-2-propylsulfonylethanone
CID 64644308
1-(2,5-dibromothiophen-3-yl)-2-(2-methylpropylsulfonyl)ethanone
CID 64641624
2-(3,4-difluorophenyl)sulfonyl-1-(3-methylphenyl)ethanone
CID 64643351
2,5-dibromo-N-(2-fluoro-4-sulfamoylphenyl)thiophene-3-carboxamide
CID 107965284
2-(3-bromophenyl)sulfonyl-1-(2,5-difluorophenyl)ethanone
CID 64637514
(2,5-dibromothiophen-3-yl)-(2,4,5-trifluorophenyl)methanone
CID 107960219
2-(3,4-difluorophenyl)sulfonylethanol
CID 111104635
2-(3,4-difluorophenyl)sulfonyl-N,N-bis(2-methylpropyl)acetamide
CID 86992926
1-(5-bromothiophen-2-yl)-2-(3,4-dimethylphenyl)sulfonylethanone
CID 64641563
1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]piperidin-4-one
CID 62051251

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(3,4-difluorophenyl)sulfonylethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(3,4-difluorophenyl)sulfonylethanone (CID 64642993) is 1-(2,5-dibromothiophen-3-yl)-2-(3,4-difluorophenyl)sulfonylethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-(3,4-difluorophenyl)sulfonylethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-(3,4-difluorophenyl)sulfonylethanone is O=C(CS(=O)(=O)c1ccc(F)c(F)c1)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-(3,4-difluorophenyl)sulfonylethanone?
The InChIKey is ZHXBVTMYFLOJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Br2F2O3S2/c13-11-4-7(12(14)20-11)10(17)5-21(18,19)6-1-2-8(15)9(16)3-6/h1-4H,5H2.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-(3,4-difluorophenyl)sulfonylethanone?
1-(2,5-dibromothiophen-3-yl)-2-(3,4-difluorophenyl)sulfonylethanone has a molecular weight of 460.12 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-2-(3,4-difluorophenyl)sulfonylethanone is sourced from PubChem (CID 64642993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).