methyl 2-fluoro-4-methyl-3-methylsulfonylbenzoate

C10H11FO4S — CID 18937140

IUPACmethyl 2-fluoro-4-methyl-3-methylsulfonylbenzoate
SMILESCOC(=O)c1ccc(C)c(S(C)(=O)=O)c1F
InChIInChI=1S/C10H11FO4S/c1-6-4-5-7(10(12)15-2)8(11)9(6)16(3,13)14/h4-5H,1-3H3
InChIKeyKKYXUFFOVKAKSY-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.32
Rot. Bonds2

About methyl 2-fluoro-4-methyl-3-methylsulfonylbenzoate

methyl 2-fluoro-4-methyl-3-methylsulfonylbenzoate (PubChem CID 18937140) has the molecular formula C10H11FO4S and a molecular weight of 246.26 g/mol. Its IUPAC name is methyl 2-fluoro-4-methyl-3-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-methyl-3-methylsulfonylbenzoate
PubChem CID18937140
Molecular FormulaC10H11FO4S
Molecular Weight246.26 g/mol
Exact Mass246.04
IUPAC Namemethyl 2-fluoro-4-methyl-3-methylsulfonylbenzoate
SMILESCOC(=O)c1ccc(C)c(S(C)(=O)=O)c1F
InChIInChI=1S/C10H11FO4S/c1-6-4-5-7(10(12)15-2)8(11)9(6)16(3,13)14/h4-5H,1-3H3
InChIKeyKKYXUFFOVKAKSY-UHFFFAOYSA-N
XLogP1.32
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-fluoro-4-methyl-3-methylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-methyl-3-methylsulfonylbenzoate?
The IUPAC name of methyl 2-fluoro-4-methyl-3-methylsulfonylbenzoate (CID 18937140) is methyl 2-fluoro-4-methyl-3-methylsulfonylbenzoate.
What is the SMILES notation for methyl 2-fluoro-4-methyl-3-methylsulfonylbenzoate?
The canonical SMILES for methyl 2-fluoro-4-methyl-3-methylsulfonylbenzoate is COC(=O)c1ccc(C)c(S(C)(=O)=O)c1F.
What is the InChIKey of methyl 2-fluoro-4-methyl-3-methylsulfonylbenzoate?
The InChIKey is KKYXUFFOVKAKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO4S/c1-6-4-5-7(10(12)15-2)8(11)9(6)16(3,13)14/h4-5H,1-3H3.
What are the key properties of methyl 2-fluoro-4-methyl-3-methylsulfonylbenzoate?
methyl 2-fluoro-4-methyl-3-methylsulfonylbenzoate has a molecular weight of 246.26 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-methyl-3-methylsulfonylbenzoate is sourced from PubChem (CID 18937140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).