methyl (E)-3-[3-[(2-cyano-5-methoxyphenoxy)sulfonylmethyl]phenyl]prop-2-enoate

C19H17NO6S — CID 177441591

IUPACmethyl (E)-3-[3-[(2-cyano-5-methoxyphenoxy)sulfonylmethyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(CS(=O)(=O)Oc2cc(OC)ccc2C#N)c1
InChIInChI=1S/C19H17NO6S/c1-24-17-8-7-16(12-20)18(11-17)26-27(22,23)13-15-5-3-4-14(10-15)6-9-19(21)25-2/h3-11H,13H2,1-2H3/b9-6+
InChIKeyLVNUYRZHLBIZSW-RMKNXTFCSA-N
MW387.41 g/mol
LogP2.66
Rot. Bonds7

About methyl (E)-3-[3-[(2-cyano-5-methoxyphenoxy)sulfonylmethyl]phenyl]prop-2-enoate

methyl (E)-3-[3-[(2-cyano-5-methoxyphenoxy)sulfonylmethyl]phenyl]prop-2-enoate (PubChem CID 177441591) has the molecular formula C19H17NO6S and a molecular weight of 387.41 g/mol. Its IUPAC name is methyl (E)-3-[3-[(2-cyano-5-methoxyphenoxy)sulfonylmethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[(2-cyano-5-methoxyphenoxy)sulfonylmethyl]phenyl]prop-2-enoate
PubChem CID177441591
Molecular FormulaC19H17NO6S
Molecular Weight387.41 g/mol
Exact Mass387.08
IUPAC Namemethyl (E)-3-[3-[(2-cyano-5-methoxyphenoxy)sulfonylmethyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(CS(=O)(=O)Oc2cc(OC)ccc2C#N)c1
InChIInChI=1S/C19H17NO6S/c1-24-17-8-7-16(12-20)18(11-17)26-27(22,23)13-15-5-3-4-14(10-15)6-9-19(21)25-2/h3-11H,13H2,1-2H3/b9-6+
InChIKeyLVNUYRZHLBIZSW-RMKNXTFCSA-N
XLogP2.66
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[(2-cyano-5-methoxyphenoxy)sulfonylmethyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[(2-cyano-5-methoxyphenoxy)sulfonylmethyl]phenyl]prop-2-enoate (CID 177441591) is methyl (E)-3-[3-[(2-cyano-5-methoxyphenoxy)sulfonylmethyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[(2-cyano-5-methoxyphenoxy)sulfonylmethyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[(2-cyano-5-methoxyphenoxy)sulfonylmethyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(CS(=O)(=O)Oc2cc(OC)ccc2C#N)c1.
What is the InChIKey of methyl (E)-3-[3-[(2-cyano-5-methoxyphenoxy)sulfonylmethyl]phenyl]prop-2-enoate?
The InChIKey is LVNUYRZHLBIZSW-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H17NO6S/c1-24-17-8-7-16(12-20)18(11-17)26-27(22,23)13-15-5-3-4-14(10-15)6-9-19(21)25-2/h3-11H,13H2,1-2H3/b9-6+.
What are the key properties of methyl (E)-3-[3-[(2-cyano-5-methoxyphenoxy)sulfonylmethyl]phenyl]prop-2-enoate?
methyl (E)-3-[3-[(2-cyano-5-methoxyphenoxy)sulfonylmethyl]phenyl]prop-2-enoate has a molecular weight of 387.41 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[(2-cyano-5-methoxyphenoxy)sulfonylmethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 177441591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).