methyl 3-bromo-5-chlorosulfonylbenzoate

C8H6BrClO4S — CID 43436770

IUPACmethyl 3-bromo-5-chlorosulfonylbenzoate
SMILESCOC(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C8H6BrClO4S/c1-14-8(11)5-2-6(9)4-7(3-5)15(10,12)13/h2-4H,1H3
InChIKeyJEMVYQBMBVWACX-UHFFFAOYSA-N
MW313.56 g/mol
LogP2.16
Rot. Bonds2

About methyl 3-bromo-5-chlorosulfonylbenzoate

methyl 3-bromo-5-chlorosulfonylbenzoate (PubChem CID 43436770) has the molecular formula C8H6BrClO4S and a molecular weight of 313.56 g/mol. Its IUPAC name is methyl 3-bromo-5-chlorosulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-chlorosulfonylbenzoate
PubChem CID43436770
Molecular FormulaC8H6BrClO4S
Molecular Weight313.56 g/mol
Exact Mass311.89
IUPAC Namemethyl 3-bromo-5-chlorosulfonylbenzoate
SMILESCOC(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C8H6BrClO4S/c1-14-8(11)5-2-6(9)4-7(3-5)15(10,12)13/h2-4H,1H3
InChIKeyJEMVYQBMBVWACX-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 3-bromo-5-chlorosulfonylbenzoate?
The IUPAC name of methyl 3-bromo-5-chlorosulfonylbenzoate (CID 43436770) is methyl 3-bromo-5-chlorosulfonylbenzoate.
What is the SMILES notation for methyl 3-bromo-5-chlorosulfonylbenzoate?
The canonical SMILES for methyl 3-bromo-5-chlorosulfonylbenzoate is COC(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1.
What is the InChIKey of methyl 3-bromo-5-chlorosulfonylbenzoate?
The InChIKey is JEMVYQBMBVWACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClO4S/c1-14-8(11)5-2-6(9)4-7(3-5)15(10,12)13/h2-4H,1H3.
What are the key properties of methyl 3-bromo-5-chlorosulfonylbenzoate?
methyl 3-bromo-5-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 3-bromo-5-chlorosulfonylbenzoate is sourced from PubChem (CID 43436770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).