2-chloro-1-methyl-4-(trifluoromethylsulfonyl)benzene

C8H6ClF3O2S — CID 121234903

IUPAC2-chloro-1-methyl-4-(trifluoromethylsulfonyl)benzene
SMILESCc1ccc(S(=O)(=O)C(F)(F)F)cc1Cl
InChIInChI=1S/C8H6ClF3O2S/c1-5-2-3-6(4-7(5)9)15(13,14)8(10,11)12/h2-4H,1H3
InChIKeyAVSUXTZVUNNVFB-UHFFFAOYSA-N
MW258.65 g/mol
LogP2.94
Rot. Bonds1

About 2-chloro-1-methyl-4-(trifluoromethylsulfonyl)benzene

2-chloro-1-methyl-4-(trifluoromethylsulfonyl)benzene (PubChem CID 121234903) has the molecular formula C8H6ClF3O2S and a molecular weight of 258.65 g/mol. Its IUPAC name is 2-chloro-1-methyl-4-(trifluoromethylsulfonyl)benzene.

Molecular Properties

Compound Name2-chloro-1-methyl-4-(trifluoromethylsulfonyl)benzene
PubChem CID121234903
Molecular FormulaC8H6ClF3O2S
Molecular Weight258.65 g/mol
Exact Mass257.97
IUPAC Name2-chloro-1-methyl-4-(trifluoromethylsulfonyl)benzene
SMILESCc1ccc(S(=O)(=O)C(F)(F)F)cc1Cl
InChIInChI=1S/C8H6ClF3O2S/c1-5-2-3-6(4-7(5)9)15(13,14)8(10,11)12/h2-4H,1H3
InChIKeyAVSUXTZVUNNVFB-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methyl-4-(trifluoromethylsulfonyl)benzene?
The IUPAC name of 2-chloro-1-methyl-4-(trifluoromethylsulfonyl)benzene (CID 121234903) is 2-chloro-1-methyl-4-(trifluoromethylsulfonyl)benzene.
What is the SMILES notation for 2-chloro-1-methyl-4-(trifluoromethylsulfonyl)benzene?
The canonical SMILES for 2-chloro-1-methyl-4-(trifluoromethylsulfonyl)benzene is Cc1ccc(S(=O)(=O)C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-1-methyl-4-(trifluoromethylsulfonyl)benzene?
The InChIKey is AVSUXTZVUNNVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3O2S/c1-5-2-3-6(4-7(5)9)15(13,14)8(10,11)12/h2-4H,1H3.
What are the key properties of 2-chloro-1-methyl-4-(trifluoromethylsulfonyl)benzene?
2-chloro-1-methyl-4-(trifluoromethylsulfonyl)benzene has a molecular weight of 258.65 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-methyl-4-(trifluoromethylsulfonyl)benzene is sourced from PubChem (CID 121234903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).