[2-cyano-6-[2-(3-methylsulfonyloxyphenyl)ethoxy]phenyl] propanoate

C19H19NO6S — CID 57146485

IUPAC[2-cyano-6-[2-(3-methylsulfonyloxyphenyl)ethoxy]phenyl] propanoate
SMILESCCC(=O)Oc1c(C#N)cccc1OCCc1cccc(OS(C)(=O)=O)c1
InChIInChI=1S/C19H19NO6S/c1-3-18(21)25-19-15(13-20)7-5-9-17(19)24-11-10-14-6-4-8-16(12-14)26-27(2,22)23/h4-9,12H,3,10-11H2,1-2H3
InChIKeyZXDRCYALTQTUKW-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.83
Rot. Bonds8

About [2-cyano-6-[2-(3-methylsulfonyloxyphenyl)ethoxy]phenyl] propanoate

[2-cyano-6-[2-(3-methylsulfonyloxyphenyl)ethoxy]phenyl] propanoate (PubChem CID 57146485) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is [2-cyano-6-[2-(3-methylsulfonyloxyphenyl)ethoxy]phenyl] propanoate.

Molecular Properties

Compound Name[2-cyano-6-[2-(3-methylsulfonyloxyphenyl)ethoxy]phenyl] propanoate
PubChem CID57146485
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Name[2-cyano-6-[2-(3-methylsulfonyloxyphenyl)ethoxy]phenyl] propanoate
SMILESCCC(=O)Oc1c(C#N)cccc1OCCc1cccc(OS(C)(=O)=O)c1
InChIInChI=1S/C19H19NO6S/c1-3-18(21)25-19-15(13-20)7-5-9-17(19)24-11-10-14-6-4-8-16(12-14)26-27(2,22)23/h4-9,12H,3,10-11H2,1-2H3
InChIKeyZXDRCYALTQTUKW-UHFFFAOYSA-N
XLogP2.83
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-ethoxy-6-[4-(3-methylsulfonyloxyphenyl)butoxy]phenyl] propanoate
CID 57006249
3-(3-methylsulfonyloxyphenyl)propanoic acid
CID 51072050
[3-(2-methylsulfonyloxyethyl)phenyl] butanoate
CID 91597775
2-[benzyl-[[3-[2-(3-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]amino]butanoic acid
CID 91547279
(3-ethoxy-2-propanoyloxyphenyl) propanoate
CID 90031987
[2-hydroxy-6-(2-methoxyethoxy)phenyl] propanoate
CID 67735914
(3-nonoxy-2-propanoyloxyphenyl) propanoate
CID 90024592
[2-amino-6-[4-[(3-cyano-2-pyridinyl)amino]phenoxy]phenyl] propanoate;dihydrochloride
CID 68908582
[3-(5-oxopentyl)phenyl] propanoate
CID 54228537
(3-methylsulfonyloxyphenyl)methyl methanesulfonate
CID 59304405
[3-[[butanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 42775474
[3-(aminomethyl)phenyl] propanoate
CID 174426533

Frequently Asked Questions

What is the IUPAC name of [2-cyano-6-[2-(3-methylsulfonyloxyphenyl)ethoxy]phenyl] propanoate?
The IUPAC name of [2-cyano-6-[2-(3-methylsulfonyloxyphenyl)ethoxy]phenyl] propanoate (CID 57146485) is [2-cyano-6-[2-(3-methylsulfonyloxyphenyl)ethoxy]phenyl] propanoate.
What is the SMILES notation for [2-cyano-6-[2-(3-methylsulfonyloxyphenyl)ethoxy]phenyl] propanoate?
The canonical SMILES for [2-cyano-6-[2-(3-methylsulfonyloxyphenyl)ethoxy]phenyl] propanoate is CCC(=O)Oc1c(C#N)cccc1OCCc1cccc(OS(C)(=O)=O)c1.
What is the InChIKey of [2-cyano-6-[2-(3-methylsulfonyloxyphenyl)ethoxy]phenyl] propanoate?
The InChIKey is ZXDRCYALTQTUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6S/c1-3-18(21)25-19-15(13-20)7-5-9-17(19)24-11-10-14-6-4-8-16(12-14)26-27(2,22)23/h4-9,12H,3,10-11H2,1-2H3.
What are the key properties of [2-cyano-6-[2-(3-methylsulfonyloxyphenyl)ethoxy]phenyl] propanoate?
[2-cyano-6-[2-(3-methylsulfonyloxyphenyl)ethoxy]phenyl] propanoate has a molecular weight of 389.43 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-6-[2-(3-methylsulfonyloxyphenyl)ethoxy]phenyl] propanoate is sourced from PubChem (CID 57146485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).