2-chloro-1-methyl-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzene

C11H12ClF3O3S — CID 90397005

IUPAC2-chloro-1-methyl-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzene
SMILESCc1ccc(S(C)(=O)=O)c(COCC(F)(F)F)c1Cl
InChIInChI=1S/C11H12ClF3O3S/c1-7-3-4-9(19(2,16)17)8(10(7)12)5-18-6-11(13,14)15/h3-4H,5-6H2,1-2H3
InChIKeyMCDJHHWNZNNQCC-UHFFFAOYSA-N
MW316.73 g/mol
LogP3.13
Rot. Bonds4

About 2-chloro-1-methyl-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzene

2-chloro-1-methyl-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzene (PubChem CID 90397005) has the molecular formula C11H12ClF3O3S and a molecular weight of 316.73 g/mol. Its IUPAC name is 2-chloro-1-methyl-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzene.

Molecular Properties

Compound Name2-chloro-1-methyl-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzene
PubChem CID90397005
Molecular FormulaC11H12ClF3O3S
Molecular Weight316.73 g/mol
Exact Mass316.01
IUPAC Name2-chloro-1-methyl-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzene
SMILESCc1ccc(S(C)(=O)=O)c(COCC(F)(F)F)c1Cl
InChIInChI=1S/C11H12ClF3O3S/c1-7-3-4-9(19(2,16)17)8(10(7)12)5-18-6-11(13,14)15/h3-4H,5-6H2,1-2H3
InChIKeyMCDJHHWNZNNQCC-UHFFFAOYSA-N
XLogP3.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.73
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methyl-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzene?
The IUPAC name of 2-chloro-1-methyl-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzene (CID 90397005) is 2-chloro-1-methyl-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzene.
What is the SMILES notation for 2-chloro-1-methyl-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzene?
The canonical SMILES for 2-chloro-1-methyl-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzene is Cc1ccc(S(C)(=O)=O)c(COCC(F)(F)F)c1Cl.
What is the InChIKey of 2-chloro-1-methyl-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzene?
The InChIKey is MCDJHHWNZNNQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3O3S/c1-7-3-4-9(19(2,16)17)8(10(7)12)5-18-6-11(13,14)15/h3-4H,5-6H2,1-2H3.
What are the key properties of 2-chloro-1-methyl-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzene?
2-chloro-1-methyl-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzene has a molecular weight of 316.73 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-methyl-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzene is sourced from PubChem (CID 90397005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).