1-bromo-3-methylsulfonyl-5-(2,2,2-trifluoroethoxy)benzene;ethane

C13H20BrF3O3S — CID 144701187

IUPAC1-bromo-3-methylsulfonyl-5-(2,2,2-trifluoroethoxy)benzene;ethane
SMILESCC.CC.CS(=O)(=O)c1cc(Br)cc(OCC(F)(F)F)c1
InChIInChI=1S/C9H8BrF3O3S.2C2H6/c1-17(14,15)8-3-6(10)2-7(4-8)16-5-9(11,12)13;2*1-2/h2-4H,5H2,1H3;2*1-2H3
InChIKeyITNLRLWABMTQRZ-UHFFFAOYSA-N
MW393.27 g/mol
LogP4.85
Rot. Bonds3

About 1-bromo-3-methylsulfonyl-5-(2,2,2-trifluoroethoxy)benzene;ethane

1-bromo-3-methylsulfonyl-5-(2,2,2-trifluoroethoxy)benzene;ethane (PubChem CID 144701187) has the molecular formula C13H20BrF3O3S and a molecular weight of 393.27 g/mol. Its IUPAC name is 1-bromo-3-methylsulfonyl-5-(2,2,2-trifluoroethoxy)benzene;ethane.

Molecular Properties

Compound Name1-bromo-3-methylsulfonyl-5-(2,2,2-trifluoroethoxy)benzene;ethane
PubChem CID144701187
Molecular FormulaC13H20BrF3O3S
Molecular Weight393.27 g/mol
Exact Mass392.03
IUPAC Name1-bromo-3-methylsulfonyl-5-(2,2,2-trifluoroethoxy)benzene;ethane
SMILESCC.CC.CS(=O)(=O)c1cc(Br)cc(OCC(F)(F)F)c1
InChIInChI=1S/C9H8BrF3O3S.2C2H6/c1-17(14,15)8-3-6(10)2-7(4-8)16-5-9(11,12)13;2*1-2/h2-4H,5H2,1H3;2*1-2H3
InChIKeyITNLRLWABMTQRZ-UHFFFAOYSA-N
XLogP4.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Bromo-5-methoxybenzene-1-sulfonyl chloride
CID 51000084
3-Bromo-5-(trifluoromethoxy)benzenesulfonyl chloride
CID 86811465
Lithium(1+) 3-bromo-5-(difluoromethoxy)benzene-1-sulfinate
CID 165588972
3-Bromo-5-(difluoromethoxy)benzene-1-sulfonyl chloride
CID 165606263
2-Bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-1-propan-2-yloxybenzene
CID 135024699
3-Bromo-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride
CID 43154937
4-Bromo-1-methanesulfonyl-2-(trifluoromethoxy)benzene
CID 53418035
1-Bromo-3-(trifluoromethoxy)-5-(trifluoromethylsulfanyl)benzene
CID 57733494
1-Methylsulfonyl-3-(3,3,3-trifluoropropoxy)benzene
CID 60454466
1-Bromo-4-methylsulfinyl-2-(2,2,2-trifluoroethoxy)benzene
CID 70979593
1-Bromo-2-(difluoromethoxy)-4-propan-2-ylsulfonylbenzene
CID 70979677
1-(2-Bromoethoxy)-3-fluoro-5-methylsulfonyl-benzene
CID 86717739

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methylsulfonyl-5-(2,2,2-trifluoroethoxy)benzene;ethane?
The IUPAC name of 1-bromo-3-methylsulfonyl-5-(2,2,2-trifluoroethoxy)benzene;ethane (CID 144701187) is 1-bromo-3-methylsulfonyl-5-(2,2,2-trifluoroethoxy)benzene;ethane.
What is the SMILES notation for 1-bromo-3-methylsulfonyl-5-(2,2,2-trifluoroethoxy)benzene;ethane?
The canonical SMILES for 1-bromo-3-methylsulfonyl-5-(2,2,2-trifluoroethoxy)benzene;ethane is CC.CC.CS(=O)(=O)c1cc(Br)cc(OCC(F)(F)F)c1.
What is the InChIKey of 1-bromo-3-methylsulfonyl-5-(2,2,2-trifluoroethoxy)benzene;ethane?
The InChIKey is ITNLRLWABMTQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3O3S.2C2H6/c1-17(14,15)8-3-6(10)2-7(4-8)16-5-9(11,12)13;2*1-2/h2-4H,5H2,1H3;2*1-2H3.
What are the key properties of 1-bromo-3-methylsulfonyl-5-(2,2,2-trifluoroethoxy)benzene;ethane?
1-bromo-3-methylsulfonyl-5-(2,2,2-trifluoroethoxy)benzene;ethane has a molecular weight of 393.27 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methylsulfonyl-5-(2,2,2-trifluoroethoxy)benzene;ethane is sourced from PubChem (CID 144701187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).