methyl 4-bromo-3-chlorosulfonylbenzoate

C8H6BrClO4S — CID 19429197

IUPACmethyl 4-bromo-3-chlorosulfonylbenzoate
SMILESCOC(=O)c1ccc(Br)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C8H6BrClO4S/c1-14-8(11)5-2-3-6(9)7(4-5)15(10,12)13/h2-4H,1H3
InChIKeyZGWQJOHDTZYTQW-UHFFFAOYSA-N
MW313.56 g/mol
LogP2.16
Rot. Bonds2

About methyl 4-bromo-3-chlorosulfonylbenzoate

methyl 4-bromo-3-chlorosulfonylbenzoate (PubChem CID 19429197) has the molecular formula C8H6BrClO4S and a molecular weight of 313.56 g/mol. Its IUPAC name is methyl 4-bromo-3-chlorosulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-chlorosulfonylbenzoate
PubChem CID19429197
Molecular FormulaC8H6BrClO4S
Molecular Weight313.56 g/mol
Exact Mass311.89
IUPAC Namemethyl 4-bromo-3-chlorosulfonylbenzoate
SMILESCOC(=O)c1ccc(Br)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C8H6BrClO4S/c1-14-8(11)5-2-3-6(9)7(4-5)15(10,12)13/h2-4H,1H3
InChIKeyZGWQJOHDTZYTQW-UHFFFAOYSA-N
XLogP2.16
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.56
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-chlorosulfonylbenzoate?
The IUPAC name of methyl 4-bromo-3-chlorosulfonylbenzoate (CID 19429197) is methyl 4-bromo-3-chlorosulfonylbenzoate.
What is the SMILES notation for methyl 4-bromo-3-chlorosulfonylbenzoate?
The canonical SMILES for methyl 4-bromo-3-chlorosulfonylbenzoate is COC(=O)c1ccc(Br)c(S(=O)(=O)Cl)c1.
What is the InChIKey of methyl 4-bromo-3-chlorosulfonylbenzoate?
The InChIKey is ZGWQJOHDTZYTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClO4S/c1-14-8(11)5-2-3-6(9)7(4-5)15(10,12)13/h2-4H,1H3.
What are the key properties of methyl 4-bromo-3-chlorosulfonylbenzoate?
methyl 4-bromo-3-chlorosulfonylbenzoate has a molecular weight of 313.56 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-chlorosulfonylbenzoate is sourced from PubChem (CID 19429197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).