1-(4-bromo-5-methylthiophen-2-yl)-2,2,2-trifluoroethanesulfonyl chloride

C7H5BrClF3O2S2 — CID 102846187

IUPAC1-(4-bromo-5-methylthiophen-2-yl)-2,2,2-trifluoroethanesulfonyl chloride
SMILESCc1sc(C(C(F)(F)F)S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C7H5BrClF3O2S2/c1-3-4(8)2-5(15-3)6(7(10,11)12)16(9,13)14/h2,6H,1H3
InChIKeyLFDOBDKXCORRIJ-UHFFFAOYSA-N
MW357.60 g/mol
LogP3.99
Rot. Bonds2

About 1-(4-bromo-5-methylthiophen-2-yl)-2,2,2-trifluoroethanesulfonyl chloride

1-(4-bromo-5-methylthiophen-2-yl)-2,2,2-trifluoroethanesulfonyl chloride (PubChem CID 102846187) has the molecular formula C7H5BrClF3O2S2 and a molecular weight of 357.60 g/mol. Its IUPAC name is 1-(4-bromo-5-methylthiophen-2-yl)-2,2,2-trifluoroethanesulfonyl chloride.

Molecular Properties

Compound Name1-(4-bromo-5-methylthiophen-2-yl)-2,2,2-trifluoroethanesulfonyl chloride
PubChem CID102846187
Molecular FormulaC7H5BrClF3O2S2
Molecular Weight357.60 g/mol
Exact Mass355.86
IUPAC Name1-(4-bromo-5-methylthiophen-2-yl)-2,2,2-trifluoroethanesulfonyl chloride
SMILESCc1sc(C(C(F)(F)F)S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C7H5BrClF3O2S2/c1-3-4(8)2-5(15-3)6(7(10,11)12)16(9,13)14/h2,6H,1H3
InChIKeyLFDOBDKXCORRIJ-UHFFFAOYSA-N
XLogP3.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.60
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-(1-bromo-2,2-difluoroethyl)-2-methylthiophene
CID 103514682
3-bromo-5-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2-methylthiophene
CID 102835623
1-(4-bromo-5-methylthiophen-2-yl)-N,2-dimethyl-2-methylsulfonylpropan-1-amine
CID 102827406
1-(4-bromo-5-methylthiophen-2-yl)-2-methylsulfonylethanol
CID 102834626
(1R)-1-(4-bromo-5-methylthiophen-2-yl)ethanamine
CID 102839149
1-(4-bromo-5-methylthiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanol
CID 102829532
3-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-methylthiophene
CID 107959212
2-(4-bromo-5-methylthiophen-2-yl)-2-chloroacetonitrile
CID 102843700
3-bromo-5-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2-methylthiophene
CID 102835341
1-(4-bromo-5-methylthiophen-2-yl)-4-methylsulfonylbutan-1-ol
CID 102829631
3-bromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2-methylthiophene
CID 102835325
(4-bromo-5-methylthiophen-2-yl)-(4-chlorophenyl)methanamine
CID 102827146

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-methylthiophen-2-yl)-2,2,2-trifluoroethanesulfonyl chloride?
The IUPAC name of 1-(4-bromo-5-methylthiophen-2-yl)-2,2,2-trifluoroethanesulfonyl chloride (CID 102846187) is 1-(4-bromo-5-methylthiophen-2-yl)-2,2,2-trifluoroethanesulfonyl chloride.
What is the SMILES notation for 1-(4-bromo-5-methylthiophen-2-yl)-2,2,2-trifluoroethanesulfonyl chloride?
The canonical SMILES for 1-(4-bromo-5-methylthiophen-2-yl)-2,2,2-trifluoroethanesulfonyl chloride is Cc1sc(C(C(F)(F)F)S(=O)(=O)Cl)cc1Br.
What is the InChIKey of 1-(4-bromo-5-methylthiophen-2-yl)-2,2,2-trifluoroethanesulfonyl chloride?
The InChIKey is LFDOBDKXCORRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClF3O2S2/c1-3-4(8)2-5(15-3)6(7(10,11)12)16(9,13)14/h2,6H,1H3.
What are the key properties of 1-(4-bromo-5-methylthiophen-2-yl)-2,2,2-trifluoroethanesulfonyl chloride?
1-(4-bromo-5-methylthiophen-2-yl)-2,2,2-trifluoroethanesulfonyl chloride has a molecular weight of 357.60 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-methylthiophen-2-yl)-2,2,2-trifluoroethanesulfonyl chloride is sourced from PubChem (CID 102846187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).