dimethyl 5-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzene-1,3-dicarboxylate

C19H16BrNO8S — CID 26943688

IUPACdimethyl 5-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzene-1,3-dicarboxylate
SMILESCCOc1cc(C#N)cc(Br)c1OS(=O)(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1
InChIInChI=1S/C19H16BrNO8S/c1-4-28-16-6-11(10-21)5-15(20)17(16)29-30(24,25)14-8-12(18(22)26-2)7-13(9-14)19(23)27-3/h5-9H,4H2,1-3H3
InChIKeyMHHYUULIXCNMCX-UHFFFAOYSA-N
MW498.31 g/mol
LogP3.06
Rot. Bonds7

About dimethyl 5-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzene-1,3-dicarboxylate

dimethyl 5-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzene-1,3-dicarboxylate (PubChem CID 26943688) has the molecular formula C19H16BrNO8S and a molecular weight of 498.31 g/mol. Its IUPAC name is dimethyl 5-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzene-1,3-dicarboxylate
PubChem CID26943688
Molecular FormulaC19H16BrNO8S
Molecular Weight498.31 g/mol
Exact Mass496.98
IUPAC Namedimethyl 5-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzene-1,3-dicarboxylate
SMILESCCOc1cc(C#N)cc(Br)c1OS(=O)(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1
InChIInChI=1S/C19H16BrNO8S/c1-4-28-16-6-11(10-21)5-15(20)17(16)29-30(24,25)14-8-12(18(22)26-2)7-13(9-14)19(23)27-3/h5-9H,4H2,1-3H3
InChIKeyMHHYUULIXCNMCX-UHFFFAOYSA-N
XLogP3.06
TPSA128.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.31
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzoate
CID 46603250
(2-bromo-4-cyano-6-ethoxyphenyl) 4-bromobenzenesulfonate
CID 26943667
(2-bromo-4-cyano-6-ethoxyphenyl) 3,4-diethoxybenzenesulfonate
CID 31013678
(2-bromo-4-cyano-6-ethoxyphenyl) 2,6-difluorobenzenesulfonate
CID 31391920
methyl 3-(4-cyano-2-ethoxyphenoxy)sulfonylbenzoate
CID 55515761
(2-bromo-4-cyano-6-ethoxyphenyl) 3,5-difluorobenzoate
CID 8698909
methyl 4-[[(E)-3-[4-(benzenesulfonyloxy)-3-bromo-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126072203
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-propan-2-ylacetamide
CID 39877203
(2-bromo-4-cyano-6-ethoxyphenyl) 4-(acetamidomethyl)benzoate
CID 55380659
3-bromo-5-ethoxy-4-(4-methylphenyl)sulfonyloxybenzoic acid
CID 90643240
(2-bromo-4-cyano-6-ethoxyphenyl) oxan-2-ylmethanesulfonate
CID 56587377
(2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 24524803

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzene-1,3-dicarboxylate (CID 26943688) is dimethyl 5-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzene-1,3-dicarboxylate is CCOc1cc(C#N)cc(Br)c1OS(=O)(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzene-1,3-dicarboxylate?
The InChIKey is MHHYUULIXCNMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO8S/c1-4-28-16-6-11(10-21)5-15(20)17(16)29-30(24,25)14-8-12(18(22)26-2)7-13(9-14)19(23)27-3/h5-9H,4H2,1-3H3.
What are the key properties of dimethyl 5-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzene-1,3-dicarboxylate?
dimethyl 5-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzene-1,3-dicarboxylate has a molecular weight of 498.31 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 26943688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).