methyl 3-bromo-2-chlorosulfonyl-4-fluorobenzoate

C8H5BrClFO4S — CID 164524306

IUPACmethyl 3-bromo-2-chlorosulfonyl-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(Br)c1S(=O)(=O)Cl
InChIInChI=1S/C8H5BrClFO4S/c1-15-8(12)4-2-3-5(11)6(9)7(4)16(10,13)14/h2-3H,1H3
InChIKeyCRXSGVGDBSGBRU-UHFFFAOYSA-N
MW331.55 g/mol
LogP2.30
Rot. Bonds2

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

methyl 3-bromo-2-chlorosulfonyl-4-fluorobenzoate (PubChem CID 164524306) has the molecular formula C8H5BrClFO4S and a molecular weight of 331.55 g/mol. Its IUPAC name is methyl 3-bromo-2-chlorosulfonyl-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-2-chlorosulfonyl-4-fluorobenzoate
PubChem CID164524306
Molecular FormulaC8H5BrClFO4S
Molecular Weight331.55 g/mol
Exact Mass329.88
IUPAC Namemethyl 3-bromo-2-chlorosulfonyl-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(Br)c1S(=O)(=O)Cl
InChIInChI=1S/C8H5BrClFO4S/c1-15-8(12)4-2-3-5(11)6(9)7(4)16(10,13)14/h2-3H,1H3
InChIKeyCRXSGVGDBSGBRU-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 3-chloro-2-chlorosulfonyl-4-fluorobenzoate
CID 175746143
methyl 2-bromo-3-chloro-4-fluorobenzoate
CID 131090831
2-bromo-3-fluoro-6-methylbenzenesulfonyl chloride
CID 130929622
methyl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate
CID 43436763
methyl 2-bromo-4-fluoro-3-nitrobenzoate
CID 131273963
methyl 4-bromo-2,3,5-trifluorobenzoate
CID 122620788
methyl 2,6-dibromo-3-fluorobenzoate
CID 121228063
methyl 3-bromo-5-chlorosulfonyl-2-fluorobenzoate
CID 106751284
methyl 2-chlorosulfonyl-4-fluoro-5-methylbenzoate
CID 104668063
2-bromo-4-chlorobenzoic acid;methanol;methyl 2-bromo-4-chlorobenzoate;sulfuric acid
CID 158790504
methyl 2-amino-3,4-difluorobenzoate
CID 22621156
methyl 2,3-dibromo-6-fluorobenzoate
CID 121228061

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2-chlorosulfonyl-4-fluorobenzoate?
The IUPAC name of methyl 3-bromo-2-chlorosulfonyl-4-fluorobenzoate (CID 164524306) is methyl 3-bromo-2-chlorosulfonyl-4-fluorobenzoate.
What is the SMILES notation for methyl 3-bromo-2-chlorosulfonyl-4-fluorobenzoate?
The canonical SMILES for methyl 3-bromo-2-chlorosulfonyl-4-fluorobenzoate is COC(=O)c1ccc(F)c(Br)c1S(=O)(=O)Cl.
What is the InChIKey of methyl 3-bromo-2-chlorosulfonyl-4-fluorobenzoate?
The InChIKey is CRXSGVGDBSGBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClFO4S/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-bromo-2-chlorosulfonyl-4-fluorobenzoate?
methyl 3-bromo-2-chlorosulfonyl-4-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-2-chlorosulfonyl-4-fluorobenzoate is sourced from PubChem (CID 164524306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).