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

C17H15NO6S — CID 55515761

IUPACmethyl 3-(4-cyano-2-ethoxyphenoxy)sulfonylbenzoate
SMILESCCOc1cc(C#N)ccc1OS(=O)(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C17H15NO6S/c1-3-23-16-9-12(11-18)7-8-15(16)24-25(20,21)14-6-4-5-13(10-14)17(19)22-2/h4-10H,3H2,1-2H3
InChIKeyTWOUZHOIBSULBS-UHFFFAOYSA-N
MW361.38 g/mol
LogP2.51
Rot. Bonds6

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

methyl 3-(4-cyano-2-ethoxyphenoxy)sulfonylbenzoate (PubChem CID 55515761) has the molecular formula C17H15NO6S and a molecular weight of 361.38 g/mol. Its IUPAC name is methyl 3-(4-cyano-2-ethoxyphenoxy)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-(4-cyano-2-ethoxyphenoxy)sulfonylbenzoate
PubChem CID55515761
Molecular FormulaC17H15NO6S
Molecular Weight361.38 g/mol
Exact Mass361.06
IUPAC Namemethyl 3-(4-cyano-2-ethoxyphenoxy)sulfonylbenzoate
SMILESCCOc1cc(C#N)ccc1OS(=O)(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C17H15NO6S/c1-3-23-16-9-12(11-18)7-8-15(16)24-25(20,21)14-6-4-5-13(10-14)17(19)22-2/h4-10H,3H2,1-2H3
InChIKeyTWOUZHOIBSULBS-UHFFFAOYSA-N
XLogP2.51
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 52.51
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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Related Compounds

methyl 3-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzoate
CID 46603250
(4-cyano-2-ethoxyphenyl) benzenesulfonate
CID 51169709
(4-cyano-2-ethoxyphenyl) 3-methylbenzoate
CID 2974964
dimethyl 5-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzene-1,3-dicarboxylate
CID 26943688
methyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate
CID 31758187
diethyl 5-(3-methoxycarbonylphenyl)sulfonyloxybenzene-1,3-dicarboxylate
CID 25493165
(2-amino-2-oxoethyl) 3-(2-ethoxyphenoxy)sulfonylbenzoate
CID 7488627
2-(4-cyano-2-ethoxyphenoxy)-N-(3-methylsulfonylphenyl)acetamide
CID 9355977
(4-cyano-2-ethoxyphenyl) 2-fluorobenzenesulfonate
CID 51169722
[4-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzenesulfonate
CID 126084449
(4-cyano-2-ethoxyphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate
CID 55386916
3-ethoxy-4-phenacyloxybenzonitrile
CID 7993363

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-cyano-2-ethoxyphenoxy)sulfonylbenzoate?
The IUPAC name of methyl 3-(4-cyano-2-ethoxyphenoxy)sulfonylbenzoate (CID 55515761) is methyl 3-(4-cyano-2-ethoxyphenoxy)sulfonylbenzoate.
What is the SMILES notation for methyl 3-(4-cyano-2-ethoxyphenoxy)sulfonylbenzoate?
The canonical SMILES for methyl 3-(4-cyano-2-ethoxyphenoxy)sulfonylbenzoate is CCOc1cc(C#N)ccc1OS(=O)(=O)c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-(4-cyano-2-ethoxyphenoxy)sulfonylbenzoate?
The InChIKey is TWOUZHOIBSULBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6S/c1-3-23-16-9-12(11-18)7-8-15(16)24-25(20,21)14-6-4-5-13(10-14)17(19)22-2/h4-10H,3H2,1-2H3.
What are the key properties of methyl 3-(4-cyano-2-ethoxyphenoxy)sulfonylbenzoate?
methyl 3-(4-cyano-2-ethoxyphenoxy)sulfonylbenzoate has a molecular weight of 361.38 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-cyano-2-ethoxyphenoxy)sulfonylbenzoate is sourced from PubChem (CID 55515761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).