methyl 4-(difluoromethyl)-3-methylsulfonylbenzoate

C10H10F2O4S — CID 67628690

IUPACmethyl 4-(difluoromethyl)-3-methylsulfonylbenzoate
SMILESCOC(=O)c1ccc(C(F)F)c(S(C)(=O)=O)c1
InChIInChI=1S/C10H10F2O4S/c1-16-10(13)6-3-4-7(9(11)12)8(5-6)17(2,14)15/h3-5,9H,1-2H3
InChIKeyURYLOOCFKXHREH-UHFFFAOYSA-N
MW264.25 g/mol
LogP1.81
Rot. Bonds3

About methyl 4-(difluoromethyl)-3-methylsulfonylbenzoate

methyl 4-(difluoromethyl)-3-methylsulfonylbenzoate (PubChem CID 67628690) has the molecular formula C10H10F2O4S and a molecular weight of 264.25 g/mol. Its IUPAC name is methyl 4-(difluoromethyl)-3-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-(difluoromethyl)-3-methylsulfonylbenzoate
PubChem CID67628690
Molecular FormulaC10H10F2O4S
Molecular Weight264.25 g/mol
Exact Mass264.03
IUPAC Namemethyl 4-(difluoromethyl)-3-methylsulfonylbenzoate
SMILESCOC(=O)c1ccc(C(F)F)c(S(C)(=O)=O)c1
InChIInChI=1S/C10H10F2O4S/c1-16-10(13)6-3-4-7(9(11)12)8(5-6)17(2,14)15/h3-5,9H,1-2H3
InChIKeyURYLOOCFKXHREH-UHFFFAOYSA-N
XLogP1.81
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(difluoromethyl)-3-methylsulfonylbenzoate?
The IUPAC name of methyl 4-(difluoromethyl)-3-methylsulfonylbenzoate (CID 67628690) is methyl 4-(difluoromethyl)-3-methylsulfonylbenzoate.
What is the SMILES notation for methyl 4-(difluoromethyl)-3-methylsulfonylbenzoate?
The canonical SMILES for methyl 4-(difluoromethyl)-3-methylsulfonylbenzoate is COC(=O)c1ccc(C(F)F)c(S(C)(=O)=O)c1.
What is the InChIKey of methyl 4-(difluoromethyl)-3-methylsulfonylbenzoate?
The InChIKey is URYLOOCFKXHREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O4S/c1-16-10(13)6-3-4-7(9(11)12)8(5-6)17(2,14)15/h3-5,9H,1-2H3.
What are the key properties of methyl 4-(difluoromethyl)-3-methylsulfonylbenzoate?
methyl 4-(difluoromethyl)-3-methylsulfonylbenzoate has a molecular weight of 264.25 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(difluoromethyl)-3-methylsulfonylbenzoate is sourced from PubChem (CID 67628690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).