(E)-3-(2,4-dihydroxyphenyl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide

C15H12F5NO3S — CID 118056151

IUPAC(E)-3-(2,4-dihydroxyphenyl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)cc1O)Nc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C15H12F5NO3S/c16-25(17,18,19,20)13-6-3-11(4-7-13)21-15(24)8-2-10-1-5-12(22)9-14(10)23/h1-9,22-23H,(H,21,24)/b8-2+
InChIKeyMISSZZQSMAFSEU-KRXBUXKQSA-N
MW381.32 g/mol
LogP5.41
Rot. Bonds4

About (E)-3-(2,4-dihydroxyphenyl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide

(E)-3-(2,4-dihydroxyphenyl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide (PubChem CID 118056151) has the molecular formula C15H12F5NO3S and a molecular weight of 381.32 g/mol. Its IUPAC name is (E)-3-(2,4-dihydroxyphenyl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dihydroxyphenyl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide
PubChem CID118056151
Molecular FormulaC15H12F5NO3S
Molecular Weight381.32 g/mol
Exact Mass381.05
IUPAC Name(E)-3-(2,4-dihydroxyphenyl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)cc1O)Nc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C15H12F5NO3S/c16-25(17,18,19,20)13-6-3-11(4-7-13)21-15(24)8-2-10-1-5-12(22)9-14(10)23/h1-9,22-23H,(H,21,24)/b8-2+
InChIKeyMISSZZQSMAFSEU-KRXBUXKQSA-N
XLogP5.41
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.32
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dihydroxyphenyl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dihydroxyphenyl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide (CID 118056151) is (E)-3-(2,4-dihydroxyphenyl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dihydroxyphenyl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dihydroxyphenyl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(O)cc1O)Nc1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of (E)-3-(2,4-dihydroxyphenyl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide?
The InChIKey is MISSZZQSMAFSEU-KRXBUXKQSA-N. The full InChI is InChI=1S/C15H12F5NO3S/c16-25(17,18,19,20)13-6-3-11(4-7-13)21-15(24)8-2-10-1-5-12(22)9-14(10)23/h1-9,22-23H,(H,21,24)/b8-2+.
What are the key properties of (E)-3-(2,4-dihydroxyphenyl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide?
(E)-3-(2,4-dihydroxyphenyl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide has a molecular weight of 381.32 g/mol, XLogP of 5.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dihydroxyphenyl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide is sourced from PubChem (CID 118056151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).