(E)-4-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]-4-oxobut-2-enoic acid

C13H8F7NO3S — CID 2068103

IUPAC(E)-4-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C13H8F7NO3S/c14-11(15,12(16,17)18)13(19,20)25-8-3-1-7(2-4-8)21-9(22)5-6-10(23)24/h1-6H,(H,21,22)(H,23,24)/b6-5+
InChIKeyPJMJPLPCWSRRDH-AATRIKPKSA-N
MW391.26 g/mol
LogP4.15
Rot. Bonds6

About (E)-4-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]-4-oxobut-2-enoic acid

(E)-4-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]-4-oxobut-2-enoic acid (PubChem CID 2068103) has the molecular formula C13H8F7NO3S and a molecular weight of 391.26 g/mol. Its IUPAC name is (E)-4-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]-4-oxobut-2-enoic acid
PubChem CID2068103
Molecular FormulaC13H8F7NO3S
Molecular Weight391.26 g/mol
Exact Mass391.01
IUPAC Name(E)-4-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C13H8F7NO3S/c14-11(15,12(16,17)18)13(19,20)25-8-3-1-7(2-4-8)21-9(22)5-6-10(23)24/h1-6H,(H,21,22)(H,23,24)/b6-5+
InChIKeyPJMJPLPCWSRRDH-AATRIKPKSA-N
XLogP4.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]-4-oxobut-2-enoic acid (CID 2068103) is (E)-4-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of (E)-4-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]-4-oxobut-2-enoic acid?
The InChIKey is PJMJPLPCWSRRDH-AATRIKPKSA-N. The full InChI is InChI=1S/C13H8F7NO3S/c14-11(15,12(16,17)18)13(19,20)25-8-3-1-7(2-4-8)21-9(22)5-6-10(23)24/h1-6H,(H,21,22)(H,23,24)/b6-5+.
What are the key properties of (E)-4-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]-4-oxobut-2-enoic acid?
(E)-4-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]-4-oxobut-2-enoic acid has a molecular weight of 391.26 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 2068103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).