methyl 5-chloro-4-fluoro-2-fluorosulfonylbenzoate

C8H5ClF2O4S — CID 138987747

IUPACmethyl 5-chloro-4-fluoro-2-fluorosulfonylbenzoate
SMILESCOC(=O)c1cc(Cl)c(F)cc1S(=O)(=O)F
InChIInChI=1S/C8H5ClF2O4S/c1-15-8(12)4-2-5(9)6(10)3-7(4)16(11,13)14/h2-3H,1H3
InChIKeyMZCVAIRKBROUDO-UHFFFAOYSA-N
MW270.64 g/mol
LogP1.92
Rot. Bonds2

About methyl 5-chloro-4-fluoro-2-fluorosulfonylbenzoate

methyl 5-chloro-4-fluoro-2-fluorosulfonylbenzoate (PubChem CID 138987747) has the molecular formula C8H5ClF2O4S and a molecular weight of 270.64 g/mol. Its IUPAC name is methyl 5-chloro-4-fluoro-2-fluorosulfonylbenzoate.

Molecular Properties

Compound Namemethyl 5-chloro-4-fluoro-2-fluorosulfonylbenzoate
PubChem CID138987747
Molecular FormulaC8H5ClF2O4S
Molecular Weight270.64 g/mol
Exact Mass269.96
IUPAC Namemethyl 5-chloro-4-fluoro-2-fluorosulfonylbenzoate
SMILESCOC(=O)c1cc(Cl)c(F)cc1S(=O)(=O)F
InChIInChI=1S/C8H5ClF2O4S/c1-15-8(12)4-2-5(9)6(10)3-7(4)16(11,13)14/h2-3H,1H3
InChIKeyMZCVAIRKBROUDO-UHFFFAOYSA-N
XLogP1.92
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.64
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-chloro-4-fluoro-2-fluorosulfonylbenzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2,4-dichloro-5-fluorosulfonylbenzoate
CID 122236166
methyl 4-chloro-5-fluoro-2-hydroxybenzoate
CID 131313356
methyl 2-chlorosulfonyl-4-fluoro-5-methylbenzoate
CID 104668063
methyl 5-chloro-4-fluoro-2-[[(1S,5R,6S,7S)-7-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]sulfamoyl]benzoate
CID 166282378
methyl 5-chloro-2-methylsulfonylbenzoate
CID 66877882
ethyl 2-chloro-4-fluoro-5-fluorosulfonylbenzoate
CID 165453287
methyl 2,4-dichloro-5-methylsulfonylbenzoate
CID 10660602
methyl 2-tert-butyl-4,5-dichlorobenzoate
CID 59441386
methyl 2,4-dichloro-3-fluorobenzoate
CID 121228328
methyl 5-chloro-4-fluorothiophene-2-carboxylate
CID 121232058
methyl 2,3-dichloro-5-fluorobenzoate
CID 121228327
methyl 3-chloro-2,5-difluorobenzoate
CID 79018120

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-4-fluoro-2-fluorosulfonylbenzoate?
The IUPAC name of methyl 5-chloro-4-fluoro-2-fluorosulfonylbenzoate (CID 138987747) is methyl 5-chloro-4-fluoro-2-fluorosulfonylbenzoate.
What is the SMILES notation for methyl 5-chloro-4-fluoro-2-fluorosulfonylbenzoate?
The canonical SMILES for methyl 5-chloro-4-fluoro-2-fluorosulfonylbenzoate is COC(=O)c1cc(Cl)c(F)cc1S(=O)(=O)F.
What is the InChIKey of methyl 5-chloro-4-fluoro-2-fluorosulfonylbenzoate?
The InChIKey is MZCVAIRKBROUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF2O4S/c1-15-8(12)4-2-5(9)6(10)3-7(4)16(11,13)14/h2-3H,1H3.
What are the key properties of methyl 5-chloro-4-fluoro-2-fluorosulfonylbenzoate?
methyl 5-chloro-4-fluoro-2-fluorosulfonylbenzoate has a molecular weight of 270.64 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-4-fluoro-2-fluorosulfonylbenzoate is sourced from PubChem (CID 138987747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).