2-methyl-5-methylsulfonyl-4-(trifluoromethoxy)benzoic acid

C10H9F3O5S — CID 18925698

IUPAC2-methyl-5-methylsulfonyl-4-(trifluoromethoxy)benzoic acid
SMILESCc1cc(OC(F)(F)F)c(S(C)(=O)=O)cc1C(=O)O
InChIInChI=1S/C10H9F3O5S/c1-5-3-7(18-10(11,12)13)8(19(2,16)17)4-6(5)9(14)15/h3-4H,1-2H3,(H,14,15)
InChIKeyLOFURIUYJZULFJ-UHFFFAOYSA-N
MW298.24 g/mol
LogP2.00
Rot. Bonds3

About 2-methyl-5-methylsulfonyl-4-(trifluoromethoxy)benzoic acid

2-methyl-5-methylsulfonyl-4-(trifluoromethoxy)benzoic acid (PubChem CID 18925698) has the molecular formula C10H9F3O5S and a molecular weight of 298.24 g/mol. Its IUPAC name is 2-methyl-5-methylsulfonyl-4-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-methyl-5-methylsulfonyl-4-(trifluoromethoxy)benzoic acid
PubChem CID18925698
Molecular FormulaC10H9F3O5S
Molecular Weight298.24 g/mol
Exact Mass298.01
IUPAC Name2-methyl-5-methylsulfonyl-4-(trifluoromethoxy)benzoic acid
SMILESCc1cc(OC(F)(F)F)c(S(C)(=O)=O)cc1C(=O)O
InChIInChI=1S/C10H9F3O5S/c1-5-3-7(18-10(11,12)13)8(19(2,16)17)4-6(5)9(14)15/h3-4H,1-2H3,(H,14,15)
InChIKeyLOFURIUYJZULFJ-UHFFFAOYSA-N
XLogP2.00
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.24
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-methylsulfonyl-4-(trifluoromethoxy)benzoic acid?
The IUPAC name of 2-methyl-5-methylsulfonyl-4-(trifluoromethoxy)benzoic acid (CID 18925698) is 2-methyl-5-methylsulfonyl-4-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 2-methyl-5-methylsulfonyl-4-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 2-methyl-5-methylsulfonyl-4-(trifluoromethoxy)benzoic acid is Cc1cc(OC(F)(F)F)c(S(C)(=O)=O)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-methylsulfonyl-4-(trifluoromethoxy)benzoic acid?
The InChIKey is LOFURIUYJZULFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O5S/c1-5-3-7(18-10(11,12)13)8(19(2,16)17)4-6(5)9(14)15/h3-4H,1-2H3,(H,14,15).
What are the key properties of 2-methyl-5-methylsulfonyl-4-(trifluoromethoxy)benzoic acid?
2-methyl-5-methylsulfonyl-4-(trifluoromethoxy)benzoic acid has a molecular weight of 298.24 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-methylsulfonyl-4-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 18925698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).