methyl 3-chloro-2-chlorosulfonyl-4-fluorobenzoate

C8H5Cl2FO4S — CID 175746143

IUPACmethyl 3-chloro-2-chlorosulfonyl-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(Cl)c1S(=O)(=O)Cl
InChIInChI=1S/C8H5Cl2FO4S/c1-15-8(12)4-2-3-5(11)6(9)7(4)16(10,13)14/h2-3H,1H3
InChIKeyRYFWASUUHKHQOA-UHFFFAOYSA-N
MW287.10 g/mol
LogP2.19
Rot. Bonds2

About methyl 3-chloro-2-chlorosulfonyl-4-fluorobenzoate

methyl 3-chloro-2-chlorosulfonyl-4-fluorobenzoate (PubChem CID 175746143) has the molecular formula C8H5Cl2FO4S and a molecular weight of 287.10 g/mol. Its IUPAC name is methyl 3-chloro-2-chlorosulfonyl-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-2-chlorosulfonyl-4-fluorobenzoate
PubChem CID175746143
Molecular FormulaC8H5Cl2FO4S
Molecular Weight287.10 g/mol
Exact Mass285.93
IUPAC Namemethyl 3-chloro-2-chlorosulfonyl-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(Cl)c1S(=O)(=O)Cl
InChIInChI=1S/C8H5Cl2FO4S/c1-15-8(12)4-2-3-5(11)6(9)7(4)16(10,13)14/h2-3H,1H3
InChIKeyRYFWASUUHKHQOA-UHFFFAOYSA-N
XLogP2.19
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.10
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-bromo-2-chlorosulfonyl-4-fluorobenzoate
CID 164524306
methyl 2-bromo-3-chloro-4-fluorobenzoate
CID 131090831
methyl 2,4-dichloro-3-fluorobenzoate
CID 121228328
methyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 43436756
methyl 2-chlorosulfonyl-4-fluoro-5-methylbenzoate
CID 104668063
dimethyl 2-chloro-3-(trifluoromethylsulfonyloxy)benzene-1,4-dicarboxylate
CID 126601709
methyl 2-amino-3,4-difluorobenzoate
CID 22621156
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
methyl 4-chloro-2-(sulfamoylamino)benzoate
CID 112573367
methyl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate
CID 43436763
methyl 4-chlorosulfonyl-2-methylbenzoate
CID 54594899
methyl 5-chloro-2-methylsulfonylbenzoate
CID 66877882

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-chlorosulfonyl-4-fluorobenzoate?
The IUPAC name of methyl 3-chloro-2-chlorosulfonyl-4-fluorobenzoate (CID 175746143) is methyl 3-chloro-2-chlorosulfonyl-4-fluorobenzoate.
What is the SMILES notation for methyl 3-chloro-2-chlorosulfonyl-4-fluorobenzoate?
The canonical SMILES for methyl 3-chloro-2-chlorosulfonyl-4-fluorobenzoate is COC(=O)c1ccc(F)c(Cl)c1S(=O)(=O)Cl.
What is the InChIKey of methyl 3-chloro-2-chlorosulfonyl-4-fluorobenzoate?
The InChIKey is RYFWASUUHKHQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2FO4S/c1-15-8(12)4-2-3-5(11)6(9)7(4)16(10,13)14/h2-3H,1H3.
What are the key properties of methyl 3-chloro-2-chlorosulfonyl-4-fluorobenzoate?
methyl 3-chloro-2-chlorosulfonyl-4-fluorobenzoate has a molecular weight of 287.10 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-chlorosulfonyl-4-fluorobenzoate is sourced from PubChem (CID 175746143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).