methyl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate

C8H5BrClFO4S — CID 43436763

IUPACmethyl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Cl)c(Br)cc1F
InChIInChI=1S/C8H5BrClFO4S/c1-15-8(12)4-2-7(16(10,13)14)5(9)3-6(4)11/h2-3H,1H3
InChIKeyAZHWNKSWWMAMNS-UHFFFAOYSA-N
MW331.55 g/mol
LogP2.30
Rot. Bonds2

About methyl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate

methyl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate (PubChem CID 43436763) has the molecular formula C8H5BrClFO4S and a molecular weight of 331.55 g/mol. Its IUPAC name is methyl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate
PubChem CID43436763
Molecular FormulaC8H5BrClFO4S
Molecular Weight331.55 g/mol
Exact Mass329.88
IUPAC Namemethyl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Cl)c(Br)cc1F
InChIInChI=1S/C8H5BrClFO4S/c1-15-8(12)4-2-7(16(10,13)14)5(9)3-6(4)11/h2-3H,1H3
InChIKeyAZHWNKSWWMAMNS-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-4-cyclopropyl-2-fluorobenzoate
CID 167444882
1-ethoxypropan-2-yl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate
CID 103491127
2-bromo-5-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 104830358
2-bromo-4-fluoro-5-[(2-methylcyclopropyl)carbamoyl]benzenesulfonyl chloride
CID 65396064
2-bromo-5-(cyclopropylmethylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65370657
5-acetamido-2-bromo-4-fluorobenzenesulfonyl chloride
CID 13488965
methyl 2-chlorosulfonyl-4-fluoro-5-methylbenzoate
CID 104668063
2-bromo-4-fluoro-5-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride
CID 65370283
methyl 3-bromo-5-chlorosulfonyl-2-fluorobenzoate
CID 106751284
2-bromo-5-(cyclopentylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65367755
2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 103540919
tert-butyl 4-bromo-2-fluoro-5-sulfamoylbenzoate
CID 65382446

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate?
The IUPAC name of methyl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate (CID 43436763) is methyl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate.
What is the SMILES notation for methyl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate?
The canonical SMILES for methyl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate is COC(=O)c1cc(S(=O)(=O)Cl)c(Br)cc1F.
What is the InChIKey of methyl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate?
The InChIKey is AZHWNKSWWMAMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClFO4S/c1-15-8(12)4-2-7(16(10,13)14)5(9)3-6(4)11/h2-3H,1H3.
What are the key properties of methyl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate?
methyl 4-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 4-bromo-5-chlorosulfonyl-2-fluorobenzoate is sourced from PubChem (CID 43436763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).