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

C13H7F7NO3S- — CID 2068102

IUPAC(E)-4-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]-4-oxobut-2-enoate
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)/p-1/b6-5+
InChIKeyPJMJPLPCWSRRDH-AATRIKPKSA-M
MW390.26 g/mol
LogP2.81
Rot. Bonds6

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

(E)-4-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]-4-oxobut-2-enoate (PubChem CID 2068102) has the molecular formula C13H7F7NO3S- and a molecular weight of 390.26 g/mol. Its IUPAC name is (E)-4-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name(E)-4-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]-4-oxobut-2-enoate
PubChem CID2068102
Molecular FormulaC13H7F7NO3S-
Molecular Weight390.26 g/mol
Exact Mass390.00
IUPAC Name(E)-4-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]-4-oxobut-2-enoate
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)/p-1/b6-5+
InChIKeyPJMJPLPCWSRRDH-AATRIKPKSA-M
XLogP2.81
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]but-2-enoic acid
CID 699500
N-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]acetamide
CID 162538856
N-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-phenylacetamide
CID 2217988
4-(3-fluoroanilino)-4-oxobut-2-enoate
CID 4281248
4-[4-(4-bromophenoxy)anilino]-4-oxobut-2-enoate
CID 7039727
(E)-4-oxo-4-[2-(trifluoromethylsulfanyl)anilino]but-2-enoate
CID 6079917
4-(3,4-dichloroanilino)-4-oxobut-2-enoate
CID 4065684
[4-(trifluoromethylsulfanyl)phenyl]carbamic acid
CID 146357026
4-(4-butoxyanilino)-4-oxobut-2-enoate
CID 6999371
(E)-N,N'-bis(4-hydroxyphenyl)but-2-enediamide
CID 5356642
(E)-4-[4-(2-methylpropoxy)anilino]-4-oxobut-2-enoate
CID 8757711
2-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanoate
CID 86595327

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]-4-oxobut-2-enoate?
The IUPAC name of (E)-4-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]-4-oxobut-2-enoate (CID 2068102) is (E)-4-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]-4-oxobut-2-enoate.
What is the SMILES notation for (E)-4-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]-4-oxobut-2-enoate?
The canonical SMILES for (E)-4-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]-4-oxobut-2-enoate 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-enoate?
The InChIKey is PJMJPLPCWSRRDH-AATRIKPKSA-M. 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)/p-1/b6-5+.
What are the key properties of (E)-4-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]-4-oxobut-2-enoate?
(E)-4-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]-4-oxobut-2-enoate has a molecular weight of 390.26 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-enoate is sourced from PubChem (CID 2068102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).