1-chloro-3-methylsulfonyl-2-(trifluoromethoxy)benzene

C8H6ClF3O3S — CID 54414904

IUPAC1-chloro-3-methylsulfonyl-2-(trifluoromethoxy)benzene
SMILESCS(=O)(=O)c1cccc(Cl)c1OC(F)(F)F
InChIInChI=1S/C8H6ClF3O3S/c1-16(13,14)6-4-2-3-5(9)7(6)15-8(10,11)12/h2-4H,1H3
InChIKeyXYLAAWBHYMMEJU-UHFFFAOYSA-N
MW274.65 g/mol
LogP2.64
Rot. Bonds2

About 1-chloro-3-methylsulfonyl-2-(trifluoromethoxy)benzene

1-chloro-3-methylsulfonyl-2-(trifluoromethoxy)benzene (PubChem CID 54414904) has the molecular formula C8H6ClF3O3S and a molecular weight of 274.65 g/mol. Its IUPAC name is 1-chloro-3-methylsulfonyl-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-chloro-3-methylsulfonyl-2-(trifluoromethoxy)benzene
PubChem CID54414904
Molecular FormulaC8H6ClF3O3S
Molecular Weight274.65 g/mol
Exact Mass273.97
IUPAC Name1-chloro-3-methylsulfonyl-2-(trifluoromethoxy)benzene
SMILESCS(=O)(=O)c1cccc(Cl)c1OC(F)(F)F
InChIInChI=1S/C8H6ClF3O3S/c1-16(13,14)6-4-2-3-5(9)7(6)15-8(10,11)12/h2-4H,1H3
InChIKeyXYLAAWBHYMMEJU-UHFFFAOYSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.65
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methylsulfonyl-2-(trifluoromethoxy)benzene?
The IUPAC name of 1-chloro-3-methylsulfonyl-2-(trifluoromethoxy)benzene (CID 54414904) is 1-chloro-3-methylsulfonyl-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-chloro-3-methylsulfonyl-2-(trifluoromethoxy)benzene?
The canonical SMILES for 1-chloro-3-methylsulfonyl-2-(trifluoromethoxy)benzene is CS(=O)(=O)c1cccc(Cl)c1OC(F)(F)F.
What is the InChIKey of 1-chloro-3-methylsulfonyl-2-(trifluoromethoxy)benzene?
The InChIKey is XYLAAWBHYMMEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3O3S/c1-16(13,14)6-4-2-3-5(9)7(6)15-8(10,11)12/h2-4H,1H3.
What are the key properties of 1-chloro-3-methylsulfonyl-2-(trifluoromethoxy)benzene?
1-chloro-3-methylsulfonyl-2-(trifluoromethoxy)benzene has a molecular weight of 274.65 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methylsulfonyl-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 54414904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).