methyl 3-methylsulfonyl-4-(trifluoromethyl)benzoate

C10H9F3O4S — CID 10708002

IUPACmethyl 3-methylsulfonyl-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)c(S(C)(=O)=O)c1
InChIInChI=1S/C10H9F3O4S/c1-17-9(14)6-3-4-7(10(11,12)13)8(5-6)18(2,15)16/h3-5H,1-2H3
InChIKeyLQODVVRNKLSHHZ-UHFFFAOYSA-N
MW282.24 g/mol
LogP1.90
Rot. Bonds2

About methyl 3-methylsulfonyl-4-(trifluoromethyl)benzoate

methyl 3-methylsulfonyl-4-(trifluoromethyl)benzoate (PubChem CID 10708002) has the molecular formula C10H9F3O4S and a molecular weight of 282.24 g/mol. Its IUPAC name is methyl 3-methylsulfonyl-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-methylsulfonyl-4-(trifluoromethyl)benzoate
PubChem CID10708002
Molecular FormulaC10H9F3O4S
Molecular Weight282.24 g/mol
Exact Mass282.02
IUPAC Namemethyl 3-methylsulfonyl-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)c(S(C)(=O)=O)c1
InChIInChI=1S/C10H9F3O4S/c1-17-9(14)6-3-4-7(10(11,12)13)8(5-6)18(2,15)16/h3-5H,1-2H3
InChIKeyLQODVVRNKLSHHZ-UHFFFAOYSA-N
XLogP1.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methylsulfonyl-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-methylsulfonyl-4-(trifluoromethyl)benzoate (CID 10708002) is methyl 3-methylsulfonyl-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-methylsulfonyl-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-methylsulfonyl-4-(trifluoromethyl)benzoate is COC(=O)c1ccc(C(F)(F)F)c(S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-methylsulfonyl-4-(trifluoromethyl)benzoate?
The InChIKey is LQODVVRNKLSHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O4S/c1-17-9(14)6-3-4-7(10(11,12)13)8(5-6)18(2,15)16/h3-5H,1-2H3.
What are the key properties of methyl 3-methylsulfonyl-4-(trifluoromethyl)benzoate?
methyl 3-methylsulfonyl-4-(trifluoromethyl)benzoate has a molecular weight of 282.24 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylsulfonyl-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 10708002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).