[4-[4-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate

C34H24F2O12S — CID 59221190

IUPAC[4-[4-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate
SMILESC=CC(=O)OCOc1ccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)c4ccc(OCOC(=O)C=C)cc4F)cc3)cc2)c(F)c1
InChIInChI=1S/C34H24F2O12S/c1-3-31(37)45-19-43-23-9-15-27(29(35)17-23)33(39)47-21-5-11-25(12-6-21)49(41,42)26-13-7-22(8-14-26)48-34(40)28-16-10-24(18-30(28)36)44-20-46-32(38)4-2/h3-18H,1-2,19-20H2
InChIKeyOJOYWELDCKJUNW-UHFFFAOYSA-N
MW694.62 g/mol
LogP5.37
Rot. Bonds14

About [4-[4-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate

[4-[4-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate (PubChem CID 59221190) has the molecular formula C34H24F2O12S and a molecular weight of 694.62 g/mol. Its IUPAC name is [4-[4-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate.

Molecular Properties

Compound Name[4-[4-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate
PubChem CID59221190
Molecular FormulaC34H24F2O12S
Molecular Weight694.62 g/mol
Exact Mass694.10
IUPAC Name[4-[4-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate
SMILESC=CC(=O)OCOc1ccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)c4ccc(OCOC(=O)C=C)cc4F)cc3)cc2)c(F)c1
InChIInChI=1S/C34H24F2O12S/c1-3-31(37)45-19-43-23-9-15-27(29(35)17-23)33(39)47-21-5-11-25(12-6-21)49(41,42)26-13-7-22(8-14-26)48-34(40)28-16-10-24(18-30(28)36)44-20-46-32(38)4-2/h3-18H,1-2,19-20H2
InChIKeyOJOYWELDCKJUNW-UHFFFAOYSA-N
XLogP5.37
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.62
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate?
The IUPAC name of [4-[4-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate (CID 59221190) is [4-[4-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate.
What is the SMILES notation for [4-[4-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate?
The canonical SMILES for [4-[4-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate is C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)c4ccc(OCOC(=O)C=C)cc4F)cc3)cc2)c(F)c1.
What is the InChIKey of [4-[4-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate?
The InChIKey is OJOYWELDCKJUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F2O12S/c1-3-31(37)45-19-43-23-9-15-27(29(35)17-23)33(39)47-21-5-11-25(12-6-21)49(41,42)26-13-7-22(8-14-26)48-34(40)28-16-10-24(18-30(28)36)44-20-46-32(38)4-2/h3-18H,1-2,19-20H2.
What are the key properties of [4-[4-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate?
[4-[4-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate has a molecular weight of 694.62 g/mol, XLogP of 5.37, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate is sourced from PubChem (CID 59221190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).