[4-[4-[4-(4-cyanato-3-prop-2-enylphenoxy)phenyl]sulfonylphenoxy]-2-prop-2-enylphenyl] cyanate

C32H24N2O6S — CID 101080739

IUPAC[4-[4-[4-(4-cyanato-3-prop-2-enylphenoxy)phenyl]sulfonylphenoxy]-2-prop-2-enylphenyl] cyanate
SMILESC=CCc1cc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(OC#N)c(CC=C)c4)cc3)cc2)ccc1OC#N
InChIInChI=1S/C32H24N2O6S/c1-3-5-23-19-27(11-17-31(23)37-21-33)39-25-7-13-29(14-8-25)41(35,36)30-15-9-26(10-16-30)40-28-12-18-32(38-22-34)24(20-28)6-4-2/h3-4,7-20H,1-2,5-6H2
InChIKeyUAYOTPOJLZPRFK-UHFFFAOYSA-N
MW564.62 g/mol
LogP7.28
Rot. Bonds12

About [4-[4-[4-(4-cyanato-3-prop-2-enylphenoxy)phenyl]sulfonylphenoxy]-2-prop-2-enylphenyl] cyanate

[4-[4-[4-(4-cyanato-3-prop-2-enylphenoxy)phenyl]sulfonylphenoxy]-2-prop-2-enylphenyl] cyanate (PubChem CID 101080739) has the molecular formula C32H24N2O6S and a molecular weight of 564.62 g/mol. Its IUPAC name is [4-[4-[4-(4-cyanato-3-prop-2-enylphenoxy)phenyl]sulfonylphenoxy]-2-prop-2-enylphenyl] cyanate.

Molecular Properties

Compound Name[4-[4-[4-(4-cyanato-3-prop-2-enylphenoxy)phenyl]sulfonylphenoxy]-2-prop-2-enylphenyl] cyanate
PubChem CID101080739
Molecular FormulaC32H24N2O6S
Molecular Weight564.62 g/mol
Exact Mass564.14
IUPAC Name[4-[4-[4-(4-cyanato-3-prop-2-enylphenoxy)phenyl]sulfonylphenoxy]-2-prop-2-enylphenyl] cyanate
SMILESC=CCc1cc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(OC#N)c(CC=C)c4)cc3)cc2)ccc1OC#N
InChIInChI=1S/C32H24N2O6S/c1-3-5-23-19-27(11-17-31(23)37-21-33)39-25-7-13-29(14-8-25)41(35,36)30-15-9-26(10-16-30)40-28-12-18-32(38-22-34)24(20-28)6-4-2/h3-4,7-20H,1-2,5-6H2
InChIKeyUAYOTPOJLZPRFK-UHFFFAOYSA-N
XLogP7.28
TPSA118.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(4-cyanato-3-prop-2-enylphenoxy)phenyl]sulfonylphenoxy]-2-prop-2-enylphenyl] cyanate?
The IUPAC name of [4-[4-[4-(4-cyanato-3-prop-2-enylphenoxy)phenyl]sulfonylphenoxy]-2-prop-2-enylphenyl] cyanate (CID 101080739) is [4-[4-[4-(4-cyanato-3-prop-2-enylphenoxy)phenyl]sulfonylphenoxy]-2-prop-2-enylphenyl] cyanate.
What is the SMILES notation for [4-[4-[4-(4-cyanato-3-prop-2-enylphenoxy)phenyl]sulfonylphenoxy]-2-prop-2-enylphenyl] cyanate?
The canonical SMILES for [4-[4-[4-(4-cyanato-3-prop-2-enylphenoxy)phenyl]sulfonylphenoxy]-2-prop-2-enylphenyl] cyanate is C=CCc1cc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(OC#N)c(CC=C)c4)cc3)cc2)ccc1OC#N.
What is the InChIKey of [4-[4-[4-(4-cyanato-3-prop-2-enylphenoxy)phenyl]sulfonylphenoxy]-2-prop-2-enylphenyl] cyanate?
The InChIKey is UAYOTPOJLZPRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N2O6S/c1-3-5-23-19-27(11-17-31(23)37-21-33)39-25-7-13-29(14-8-25)41(35,36)30-15-9-26(10-16-30)40-28-12-18-32(38-22-34)24(20-28)6-4-2/h3-4,7-20H,1-2,5-6H2.
What are the key properties of [4-[4-[4-(4-cyanato-3-prop-2-enylphenoxy)phenyl]sulfonylphenoxy]-2-prop-2-enylphenyl] cyanate?
[4-[4-[4-(4-cyanato-3-prop-2-enylphenoxy)phenyl]sulfonylphenoxy]-2-prop-2-enylphenyl] cyanate has a molecular weight of 564.62 g/mol, XLogP of 7.28, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(4-cyanato-3-prop-2-enylphenoxy)phenyl]sulfonylphenoxy]-2-prop-2-enylphenyl] cyanate is sourced from PubChem (CID 101080739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).