methyl 2-chlorosulfonyl-4-fluoro-5-methylbenzoate

C9H8ClFO4S — CID 104668063

IUPACmethyl 2-chlorosulfonyl-4-fluoro-5-methylbenzoate
SMILESCOC(=O)c1cc(C)c(F)cc1S(=O)(=O)Cl
InChIInChI=1S/C9H8ClFO4S/c1-5-3-6(9(12)15-2)8(4-7(5)11)16(10,13)14/h3-4H,1-2H3
InChIKeyHTWUVPHFIZPGQQ-UHFFFAOYSA-N
MW266.68 g/mol
LogP1.85
Rot. Bonds2

About methyl 2-chlorosulfonyl-4-fluoro-5-methylbenzoate

methyl 2-chlorosulfonyl-4-fluoro-5-methylbenzoate (PubChem CID 104668063) has the molecular formula C9H8ClFO4S and a molecular weight of 266.68 g/mol. Its IUPAC name is methyl 2-chlorosulfonyl-4-fluoro-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-chlorosulfonyl-4-fluoro-5-methylbenzoate
PubChem CID104668063
Molecular FormulaC9H8ClFO4S
Molecular Weight266.68 g/mol
Exact Mass265.98
IUPAC Namemethyl 2-chlorosulfonyl-4-fluoro-5-methylbenzoate
SMILESCOC(=O)c1cc(C)c(F)cc1S(=O)(=O)Cl
InChIInChI=1S/C9H8ClFO4S/c1-5-3-6(9(12)15-2)8(4-7(5)11)16(10,13)14/h3-4H,1-2H3
InChIKeyHTWUVPHFIZPGQQ-UHFFFAOYSA-N
XLogP1.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-chlorosulfonyl-2,4-dimethylbenzoate
CID 43436743
methyl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate
CID 43436763
methyl 2-(chloromethyl)-4-fluoro-5-methylbenzoate
CID 171020390
methyl 5-chloro-4-fluoro-2-fluorosulfonylbenzoate
CID 138987747
methyl 5-chlorosulfonyl-4-cyclopropyl-2-fluorobenzoate
CID 167444882
methyl 4-fluoro-5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 169372761
methyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 43436756
methyl 4-chlorosulfonyl-2-methylbenzoate
CID 54594899
methyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 43436740
methyl 2-chlorosulfonyl-4-methoxy-5-nitrobenzoate
CID 167459516
4-fluoro-N-methoxy-2,5-dimethylbenzamide
CID 23394049
methyl 5-chlorosulfonyl-4-methylthiophene-2-carboxylate;methyl 4-methyl-5-sulfamoylthiophene-2-carboxylate
CID 158539883

Frequently Asked Questions

What is the IUPAC name of methyl 2-chlorosulfonyl-4-fluoro-5-methylbenzoate?
The IUPAC name of methyl 2-chlorosulfonyl-4-fluoro-5-methylbenzoate (CID 104668063) is methyl 2-chlorosulfonyl-4-fluoro-5-methylbenzoate.
What is the SMILES notation for methyl 2-chlorosulfonyl-4-fluoro-5-methylbenzoate?
The canonical SMILES for methyl 2-chlorosulfonyl-4-fluoro-5-methylbenzoate is COC(=O)c1cc(C)c(F)cc1S(=O)(=O)Cl.
What is the InChIKey of methyl 2-chlorosulfonyl-4-fluoro-5-methylbenzoate?
The InChIKey is HTWUVPHFIZPGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFO4S/c1-5-3-6(9(12)15-2)8(4-7(5)11)16(10,13)14/h3-4H,1-2H3.
What are the key properties of methyl 2-chlorosulfonyl-4-fluoro-5-methylbenzoate?
methyl 2-chlorosulfonyl-4-fluoro-5-methylbenzoate has a molecular weight of 266.68 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chlorosulfonyl-4-fluoro-5-methylbenzoate is sourced from PubChem (CID 104668063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).