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

C8H5BrClFO4S — CID 43436752

IUPACmethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Cl)c(F)cc1Br
InChIInChI=1S/C8H5BrClFO4S/c1-15-8(12)4-2-7(16(10,13)14)6(11)3-5(4)9/h2-3H,1H3
InChIKeyXCQAFMNYQYVXGS-UHFFFAOYSA-N
MW331.55 g/mol
LogP2.30
Rot. Bonds2

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

methyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate (PubChem CID 43436752) has the molecular formula C8H5BrClFO4S and a molecular weight of 331.55 g/mol. Its IUPAC name is methyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate
PubChem CID43436752
Molecular FormulaC8H5BrClFO4S
Molecular Weight331.55 g/mol
Exact Mass329.88
IUPAC Namemethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Cl)c(F)cc1Br
InChIInChI=1S/C8H5BrClFO4S/c1-15-8(12)4-2-7(16(10,13)14)6(11)3-5(4)9/h2-3H,1H3
InChIKeyXCQAFMNYQYVXGS-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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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate?
The IUPAC name of methyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate (CID 43436752) is methyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate.
What is the SMILES notation for methyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate?
The canonical SMILES for methyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate is COC(=O)c1cc(S(=O)(=O)Cl)c(F)cc1Br.
What is the InChIKey of methyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate?
The InChIKey is XCQAFMNYQYVXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClFO4S/c1-15-8(12)4-2-7(16(10,13)14)6(11)3-5(4)9/h2-3H,1H3.
What are the key properties of methyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate?
methyl 2-bromo-5-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 2-bromo-5-chlorosulfonyl-4-fluorobenzoate is sourced from PubChem (CID 43436752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).