methyl 3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoate

C11H12F2O5S — CID 154526362

IUPACmethyl 3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoate
SMILESCOC(=O)c1ccc(S(C)(=O)=O)c(OC(F)F)c1C
InChIInChI=1S/C11H12F2O5S/c1-6-7(10(14)17-2)4-5-8(19(3,15)16)9(6)18-11(12)13/h4-5,11H,1-3H3
InChIKeyHERSSENICJVAAA-UHFFFAOYSA-N
MW294.28 g/mol
LogP1.79
Rot. Bonds4

About methyl 3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoate

methyl 3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoate (PubChem CID 154526362) has the molecular formula C11H12F2O5S and a molecular weight of 294.28 g/mol. Its IUPAC name is methyl 3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoate
PubChem CID154526362
Molecular FormulaC11H12F2O5S
Molecular Weight294.28 g/mol
Exact Mass294.04
IUPAC Namemethyl 3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoate
SMILESCOC(=O)c1ccc(S(C)(=O)=O)c(OC(F)F)c1C
InChIInChI=1S/C11H12F2O5S/c1-6-7(10(14)17-2)4-5-8(19(3,15)16)9(6)18-11(12)13/h4-5,11H,1-3H3
InChIKeyHERSSENICJVAAA-UHFFFAOYSA-N
XLogP1.79
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoate?
The IUPAC name of methyl 3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoate (CID 154526362) is methyl 3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoate.
What is the SMILES notation for methyl 3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoate?
The canonical SMILES for methyl 3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoate is COC(=O)c1ccc(S(C)(=O)=O)c(OC(F)F)c1C.
What is the InChIKey of methyl 3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoate?
The InChIKey is HERSSENICJVAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O5S/c1-6-7(10(14)17-2)4-5-8(19(3,15)16)9(6)18-11(12)13/h4-5,11H,1-3H3.
What are the key properties of methyl 3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoate?
methyl 3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoate has a molecular weight of 294.28 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoate is sourced from PubChem (CID 154526362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).