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

C8H6ClF3O2S — CID 54480718

IUPAC1-chloro-3-methylsulfonyl-2-(trifluoromethyl)benzene
SMILESCS(=O)(=O)c1cccc(Cl)c1C(F)(F)F
InChIInChI=1S/C8H6ClF3O2S/c1-15(13,14)6-4-2-3-5(9)7(6)8(10,11)12/h2-4H,1H3
InChIKeyPMGOOGOQUAPPLN-UHFFFAOYSA-N
MW258.65 g/mol
LogP2.76
Rot. Bonds1

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

1-chloro-3-methylsulfonyl-2-(trifluoromethyl)benzene (PubChem CID 54480718) has the molecular formula C8H6ClF3O2S and a molecular weight of 258.65 g/mol. Its IUPAC name is 1-chloro-3-methylsulfonyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-chloro-3-methylsulfonyl-2-(trifluoromethyl)benzene
PubChem CID54480718
Molecular FormulaC8H6ClF3O2S
Molecular Weight258.65 g/mol
Exact Mass257.97
IUPAC Name1-chloro-3-methylsulfonyl-2-(trifluoromethyl)benzene
SMILESCS(=O)(=O)c1cccc(Cl)c1C(F)(F)F
InChIInChI=1S/C8H6ClF3O2S/c1-15(13,14)6-4-2-3-5(9)7(6)8(10,11)12/h2-4H,1H3
InChIKeyPMGOOGOQUAPPLN-UHFFFAOYSA-N
XLogP2.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.65
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methylsulfonyl-2-(trifluoromethyl)benzene?
The IUPAC name of 1-chloro-3-methylsulfonyl-2-(trifluoromethyl)benzene (CID 54480718) is 1-chloro-3-methylsulfonyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-chloro-3-methylsulfonyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-chloro-3-methylsulfonyl-2-(trifluoromethyl)benzene is CS(=O)(=O)c1cccc(Cl)c1C(F)(F)F.
What is the InChIKey of 1-chloro-3-methylsulfonyl-2-(trifluoromethyl)benzene?
The InChIKey is PMGOOGOQUAPPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3O2S/c1-15(13,14)6-4-2-3-5(9)7(6)8(10,11)12/h2-4H,1H3.
What are the key properties of 1-chloro-3-methylsulfonyl-2-(trifluoromethyl)benzene?
1-chloro-3-methylsulfonyl-2-(trifluoromethyl)benzene has a molecular weight of 258.65 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methylsulfonyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 54480718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).