methyl 3-fluoro-2-methyl-4-propylsulfonylbenzoate

C12H15FO4S — CID 157063867

IUPACmethyl 3-fluoro-2-methyl-4-propylsulfonylbenzoate
SMILESCCCS(=O)(=O)c1ccc(C(=O)OC)c(C)c1F
InChIInChI=1S/C12H15FO4S/c1-4-7-18(15,16)10-6-5-9(12(14)17-3)8(2)11(10)13/h5-6H,4,7H2,1-3H3
InChIKeyKIKOCLQVYBNQIN-UHFFFAOYSA-N
MW274.31 g/mol
LogP2.10
Rot. Bonds4

About methyl 3-fluoro-2-methyl-4-propylsulfonylbenzoate

methyl 3-fluoro-2-methyl-4-propylsulfonylbenzoate (PubChem CID 157063867) has the molecular formula C12H15FO4S and a molecular weight of 274.31 g/mol. Its IUPAC name is methyl 3-fluoro-2-methyl-4-propylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-2-methyl-4-propylsulfonylbenzoate
PubChem CID157063867
Molecular FormulaC12H15FO4S
Molecular Weight274.31 g/mol
Exact Mass274.07
IUPAC Namemethyl 3-fluoro-2-methyl-4-propylsulfonylbenzoate
SMILESCCCS(=O)(=O)c1ccc(C(=O)OC)c(C)c1F
InChIInChI=1S/C12H15FO4S/c1-4-7-18(15,16)10-6-5-9(12(14)17-3)8(2)11(10)13/h5-6H,4,7H2,1-3H3
InChIKeyKIKOCLQVYBNQIN-UHFFFAOYSA-N
XLogP2.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 2-[(2-propylsulfonylbenzoyl)amino]benzene-1,4-dicarboxylate
CID 17224739
methyl 3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoate
CID 154526362
methyl 5-(5-methyl-2-propylsulfonylphenyl)-5-oxopentanoate
CID 82551282
methyl 3-amino-2-methyl-4-(2-methylsulfonylethylamino)benzoate
CID 177149288
methyl 2,3-difluoro-4-[2-(methylsulfamoyl)ethylamino]benzoate
CID 106337575
methyl 2-fluoro-3-methyl-4-sulfanylbenzoate
CID 174287296
methyl 4-(hydroxymethyl)-2-(propylsulfonylamino)benzoate
CID 67529286
methyl 2-ethyl-4-methylsulfonyl-3-trimethylsilylbenzoate
CID 151746250
methyl 4-fluoro-2-(2-methylpentan-2-ylsulfamoyl)benzoate
CID 103833570
methyl 2-chloro-4-ethylsulfonyl-3-(2-oxopropoxy)benzoate
CID 22340631
methyl 2,3-difluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoate
CID 79835114
methyl 2-methyl-5-(propylsulfamoyl)benzoate
CID 95970856

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-2-methyl-4-propylsulfonylbenzoate?
The IUPAC name of methyl 3-fluoro-2-methyl-4-propylsulfonylbenzoate (CID 157063867) is methyl 3-fluoro-2-methyl-4-propylsulfonylbenzoate.
What is the SMILES notation for methyl 3-fluoro-2-methyl-4-propylsulfonylbenzoate?
The canonical SMILES for methyl 3-fluoro-2-methyl-4-propylsulfonylbenzoate is CCCS(=O)(=O)c1ccc(C(=O)OC)c(C)c1F.
What is the InChIKey of methyl 3-fluoro-2-methyl-4-propylsulfonylbenzoate?
The InChIKey is KIKOCLQVYBNQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO4S/c1-4-7-18(15,16)10-6-5-9(12(14)17-3)8(2)11(10)13/h5-6H,4,7H2,1-3H3.
What are the key properties of methyl 3-fluoro-2-methyl-4-propylsulfonylbenzoate?
methyl 3-fluoro-2-methyl-4-propylsulfonylbenzoate has a molecular weight of 274.31 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-2-methyl-4-propylsulfonylbenzoate is sourced from PubChem (CID 157063867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).