methyl 3-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzoate

C17H14BrNO6S — CID 46603250

IUPACmethyl 3-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzoate
SMILESCCOc1cc(C#N)cc(Br)c1OS(=O)(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C17H14BrNO6S/c1-3-24-15-8-11(10-19)7-14(18)16(15)25-26(21,22)13-6-4-5-12(9-13)17(20)23-2/h4-9H,3H2,1-2H3
InChIKeyDOXAEWOIFDEIFD-UHFFFAOYSA-N
MW440.27 g/mol
LogP3.27
Rot. Bonds6

About methyl 3-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzoate

methyl 3-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzoate (PubChem CID 46603250) has the molecular formula C17H14BrNO6S and a molecular weight of 440.27 g/mol. Its IUPAC name is methyl 3-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzoate
PubChem CID46603250
Molecular FormulaC17H14BrNO6S
Molecular Weight440.27 g/mol
Exact Mass438.97
IUPAC Namemethyl 3-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzoate
SMILESCCOc1cc(C#N)cc(Br)c1OS(=O)(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C17H14BrNO6S/c1-3-24-15-8-11(10-19)7-14(18)16(15)25-26(21,22)13-6-4-5-12(9-13)17(20)23-2/h4-9H,3H2,1-2H3
InChIKeyDOXAEWOIFDEIFD-UHFFFAOYSA-N
XLogP3.27
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.27
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzoate?
The IUPAC name of methyl 3-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzoate (CID 46603250) is methyl 3-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzoate.
What is the SMILES notation for methyl 3-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzoate?
The canonical SMILES for methyl 3-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzoate is CCOc1cc(C#N)cc(Br)c1OS(=O)(=O)c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzoate?
The InChIKey is DOXAEWOIFDEIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO6S/c1-3-24-15-8-11(10-19)7-14(18)16(15)25-26(21,22)13-6-4-5-12(9-13)17(20)23-2/h4-9H,3H2,1-2H3.
What are the key properties of methyl 3-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzoate?
methyl 3-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzoate has a molecular weight of 440.27 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzoate is sourced from PubChem (CID 46603250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).