(E)-4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]but-2-enoic acid

C11H8F3NO3S — CID 699500

IUPAC(E)-4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H8F3NO3S/c12-11(13,14)19-8-3-1-7(2-4-8)15-9(16)5-6-10(17)18/h1-6H,(H,15,16)(H,17,18)/b6-5+
InChIKeyMCCQYWQNFOXHSY-AATRIKPKSA-N
MW291.25 g/mol
LogP2.88
Rot. Bonds4

About (E)-4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]but-2-enoic acid

(E)-4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]but-2-enoic acid (PubChem CID 699500) has the molecular formula C11H8F3NO3S and a molecular weight of 291.25 g/mol. Its IUPAC name is (E)-4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]but-2-enoic acid
PubChem CID699500
Molecular FormulaC11H8F3NO3S
Molecular Weight291.25 g/mol
Exact Mass291.02
IUPAC Name(E)-4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H8F3NO3S/c12-11(13,14)19-8-3-1-7(2-4-8)15-9(16)5-6-10(17)18/h1-6H,(H,15,16)(H,17,18)/b6-5+
InChIKeyMCCQYWQNFOXHSY-AATRIKPKSA-N
XLogP2.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(trifluoromethylsulfanyl)phenyl]carbamic acid
CID 146357026
(Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid
CID 118736424
(E)-4-[4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbenzoyl]anilino]-4-oxobut-2-enoic acid
CID 102267327
(E)-4-oxo-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid
CID 676843
(E)-4-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]-4-oxobut-2-enoate
CID 2068102
cobalt;(Z)-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid
CID 67574152
(Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid
CID 70007709
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
2-methoxy-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide
CID 60719081
(E)-4-[4-(2-methoxy-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid
CID 22784594
4-[4-(hydroxymethyl)anilino]-4-oxobut-2-enoic acid
CID 126969715
sodium;4-(4-chloroanilino)-4-oxobut-2-enoic acid;hydride
CID 173448641

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]but-2-enoic acid (CID 699500) is (E)-4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]but-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of (E)-4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]but-2-enoic acid?
The InChIKey is MCCQYWQNFOXHSY-AATRIKPKSA-N. The full InChI is InChI=1S/C11H8F3NO3S/c12-11(13,14)19-8-3-1-7(2-4-8)15-9(16)5-6-10(17)18/h1-6H,(H,15,16)(H,17,18)/b6-5+.
What are the key properties of (E)-4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]but-2-enoic acid?
(E)-4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]but-2-enoic acid has a molecular weight of 291.25 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]but-2-enoic acid is sourced from PubChem (CID 699500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).