methyl 3-bromo-5-chlorosulfonyl-2-fluorobenzoate

C8H5BrClFO4S — CID 106751284

IUPACmethyl 3-bromo-5-chlorosulfonyl-2-fluorobenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Cl)cc(Br)c1F
InChIInChI=1S/C8H5BrClFO4S/c1-15-8(12)5-2-4(16(10,13)14)3-6(9)7(5)11/h2-3H,1H3
InChIKeyOMHXKQNCIRCPQA-UHFFFAOYSA-N
MW331.55 g/mol
LogP2.30
Rot. Bonds2

About methyl 3-bromo-5-chlorosulfonyl-2-fluorobenzoate

methyl 3-bromo-5-chlorosulfonyl-2-fluorobenzoate (PubChem CID 106751284) has the molecular formula C8H5BrClFO4S and a molecular weight of 331.55 g/mol. Its IUPAC name is methyl 3-bromo-5-chlorosulfonyl-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-chlorosulfonyl-2-fluorobenzoate
PubChem CID106751284
Molecular FormulaC8H5BrClFO4S
Molecular Weight331.55 g/mol
Exact Mass329.88
IUPAC Namemethyl 3-bromo-5-chlorosulfonyl-2-fluorobenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Cl)cc(Br)c1F
InChIInChI=1S/C8H5BrClFO4S/c1-15-8(12)5-2-4(16(10,13)14)3-6(9)7(5)11/h2-3H,1H3
InChIKeyOMHXKQNCIRCPQA-UHFFFAOYSA-N
XLogP2.30
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.55
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 43436740
methyl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate
CID 43436763
2-methoxyethyl 5-chlorosulfonyl-2,3-difluorobenzoate
CID 65374883
methyl 5-chlorosulfonyl-2-hydroxy-3-methylbenzoate
CID 87968213
methyl 5-chlorosulfonyl-2-methylsulfanylbenzoate
CID 86075086
3-bromo-5-chlorosulfonyl-2-methylbenzoyl chloride
CID 116739996
methyl 5-chlorosulfonyl-2-methoxybenzoate
CID 43436733
5-chlorosulfonyl-2,3-difluorobenzoyl chloride
CID 116739963
ethane;methyl 4-amino-5-bromo-2-fluoro-3-methylbenzoate
CID 176931839
methyl 4-bromo-2,3,5-trifluorobenzoate
CID 122620788
methyl 2-bromo-5-sulfamoylbenzoate
CID 43828340
methyl 4-chlorosulfonyl-2-methylbenzoate
CID 54594899

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-chlorosulfonyl-2-fluorobenzoate?
The IUPAC name of methyl 3-bromo-5-chlorosulfonyl-2-fluorobenzoate (CID 106751284) is methyl 3-bromo-5-chlorosulfonyl-2-fluorobenzoate.
What is the SMILES notation for methyl 3-bromo-5-chlorosulfonyl-2-fluorobenzoate?
The canonical SMILES for methyl 3-bromo-5-chlorosulfonyl-2-fluorobenzoate is COC(=O)c1cc(S(=O)(=O)Cl)cc(Br)c1F.
What is the InChIKey of methyl 3-bromo-5-chlorosulfonyl-2-fluorobenzoate?
The InChIKey is OMHXKQNCIRCPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClFO4S/c1-15-8(12)5-2-4(16(10,13)14)3-6(9)7(5)11/h2-3H,1H3.
What are the key properties of methyl 3-bromo-5-chlorosulfonyl-2-fluorobenzoate?
methyl 3-bromo-5-chlorosulfonyl-2-fluorobenzoate has a molecular weight of 331.55 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-chlorosulfonyl-2-fluorobenzoate is sourced from PubChem (CID 106751284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).