methyl 2-chloro-4-fluoro-5-methylsulfonylbenzoate

C9H8ClFO4S — CID 10611840

IUPACmethyl 2-chloro-4-fluoro-5-methylsulfonylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)c(F)cc1Cl
InChIInChI=1S/C9H8ClFO4S/c1-15-9(12)5-3-8(16(2,13)14)7(11)4-6(5)10/h3-4H,1-2H3
InChIKeySUHCMLBOLPHTHV-UHFFFAOYSA-N
MW266.68 g/mol
LogP1.67
Rot. Bonds2

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

methyl 2-chloro-4-fluoro-5-methylsulfonylbenzoate (PubChem CID 10611840) has the molecular formula C9H8ClFO4S and a molecular weight of 266.68 g/mol. Its IUPAC name is methyl 2-chloro-4-fluoro-5-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-fluoro-5-methylsulfonylbenzoate
PubChem CID10611840
Molecular FormulaC9H8ClFO4S
Molecular Weight266.68 g/mol
Exact Mass265.98
IUPAC Namemethyl 2-chloro-4-fluoro-5-methylsulfonylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)c(F)cc1Cl
InChIInChI=1S/C9H8ClFO4S/c1-15-9(12)5-3-8(16(2,13)14)7(11)4-6(5)10/h3-4H,1-2H3
InChIKeySUHCMLBOLPHTHV-UHFFFAOYSA-N
XLogP1.67
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 ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-fluoro-5-methylsulfonylbenzoate?
The IUPAC name of methyl 2-chloro-4-fluoro-5-methylsulfonylbenzoate (CID 10611840) is methyl 2-chloro-4-fluoro-5-methylsulfonylbenzoate.
What is the SMILES notation for methyl 2-chloro-4-fluoro-5-methylsulfonylbenzoate?
The canonical SMILES for methyl 2-chloro-4-fluoro-5-methylsulfonylbenzoate is COC(=O)c1cc(S(C)(=O)=O)c(F)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-fluoro-5-methylsulfonylbenzoate?
The InChIKey is SUHCMLBOLPHTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFO4S/c1-15-9(12)5-3-8(16(2,13)14)7(11)4-6(5)10/h3-4H,1-2H3.
What are the key properties of methyl 2-chloro-4-fluoro-5-methylsulfonylbenzoate?
methyl 2-chloro-4-fluoro-5-methylsulfonylbenzoate has a molecular weight of 266.68 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-fluoro-5-methylsulfonylbenzoate is sourced from PubChem (CID 10611840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).