(E)-4-(2-fluoro-4-fluorosulfonylanilino)-4-oxobut-2-enoic acid

C10H7F2NO5S — CID 5369227

IUPAC(E)-4-(2-fluoro-4-fluorosulfonylanilino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(S(=O)(=O)F)cc1F
InChIInChI=1S/C10H7F2NO5S/c11-7-5-6(19(12,17)18)1-2-8(7)13-9(14)3-4-10(15)16/h1-5H,(H,13,14)(H,15,16)/b4-3+
InChIKeyDJZDCJJSHAXVAE-ONEGZZNKSA-N
MW291.23 g/mol
LogP1.06
Rot. Bonds4

About (E)-4-(2-fluoro-4-fluorosulfonylanilino)-4-oxobut-2-enoic acid

(E)-4-(2-fluoro-4-fluorosulfonylanilino)-4-oxobut-2-enoic acid (PubChem CID 5369227) has the molecular formula C10H7F2NO5S and a molecular weight of 291.23 g/mol. Its IUPAC name is (E)-4-(2-fluoro-4-fluorosulfonylanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-fluoro-4-fluorosulfonylanilino)-4-oxobut-2-enoic acid
PubChem CID5369227
Molecular FormulaC10H7F2NO5S
Molecular Weight291.23 g/mol
Exact Mass291.00
IUPAC Name(E)-4-(2-fluoro-4-fluorosulfonylanilino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(S(=O)(=O)F)cc1F
InChIInChI=1S/C10H7F2NO5S/c11-7-5-6(19(12,17)18)1-2-8(7)13-9(14)3-4-10(15)16/h1-5H,(H,13,14)(H,15,16)/b4-3+
InChIKeyDJZDCJJSHAXVAE-ONEGZZNKSA-N
XLogP1.06
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-4-(2-fluoro-4-fluorosulfonylanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(2-fluoro-4-fluorosulfonylanilino)-4-oxobut-2-enoic acid (CID 5369227) is (E)-4-(2-fluoro-4-fluorosulfonylanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2-fluoro-4-fluorosulfonylanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(2-fluoro-4-fluorosulfonylanilino)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc(S(=O)(=O)F)cc1F.
What is the InChIKey of (E)-4-(2-fluoro-4-fluorosulfonylanilino)-4-oxobut-2-enoic acid?
The InChIKey is DJZDCJJSHAXVAE-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H7F2NO5S/c11-7-5-6(19(12,17)18)1-2-8(7)13-9(14)3-4-10(15)16/h1-5H,(H,13,14)(H,15,16)/b4-3+.
What are the key properties of (E)-4-(2-fluoro-4-fluorosulfonylanilino)-4-oxobut-2-enoic acid?
(E)-4-(2-fluoro-4-fluorosulfonylanilino)-4-oxobut-2-enoic acid has a molecular weight of 291.23 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-fluoro-4-fluorosulfonylanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 5369227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).