(E)-3-(4-fluoro-2-morpholin-4-ylsulfonylphenyl)prop-2-enal

C13H14FNO4S — CID 88973643

IUPAC(E)-3-(4-fluoro-2-morpholin-4-ylsulfonylphenyl)prop-2-enal
SMILESO=C/C=C/c1ccc(F)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C13H14FNO4S/c14-12-4-3-11(2-1-7-16)13(10-12)20(17,18)15-5-8-19-9-6-15/h1-4,7,10H,5-6,8-9H2/b2-1+
InChIKeyNJFSPKIXKJWZKX-OWOJBTEDSA-N
MW299.32 g/mol
LogP1.06
Rot. Bonds4

About (E)-3-(4-fluoro-2-morpholin-4-ylsulfonylphenyl)prop-2-enal

(E)-3-(4-fluoro-2-morpholin-4-ylsulfonylphenyl)prop-2-enal (PubChem CID 88973643) has the molecular formula C13H14FNO4S and a molecular weight of 299.32 g/mol. Its IUPAC name is (E)-3-(4-fluoro-2-morpholin-4-ylsulfonylphenyl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(4-fluoro-2-morpholin-4-ylsulfonylphenyl)prop-2-enal
PubChem CID88973643
Molecular FormulaC13H14FNO4S
Molecular Weight299.32 g/mol
Exact Mass299.06
IUPAC Name(E)-3-(4-fluoro-2-morpholin-4-ylsulfonylphenyl)prop-2-enal
SMILESO=C/C=C/c1ccc(F)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C13H14FNO4S/c14-12-4-3-11(2-1-7-16)13(10-12)20(17,18)15-5-8-19-9-6-15/h1-4,7,10H,5-6,8-9H2/b2-1+
InChIKeyNJFSPKIXKJWZKX-OWOJBTEDSA-N
XLogP1.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluoro-2-morpholin-4-ylsulfonylphenyl)prop-2-enal?
The IUPAC name of (E)-3-(4-fluoro-2-morpholin-4-ylsulfonylphenyl)prop-2-enal (CID 88973643) is (E)-3-(4-fluoro-2-morpholin-4-ylsulfonylphenyl)prop-2-enal.
What is the SMILES notation for (E)-3-(4-fluoro-2-morpholin-4-ylsulfonylphenyl)prop-2-enal?
The canonical SMILES for (E)-3-(4-fluoro-2-morpholin-4-ylsulfonylphenyl)prop-2-enal is O=C/C=C/c1ccc(F)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of (E)-3-(4-fluoro-2-morpholin-4-ylsulfonylphenyl)prop-2-enal?
The InChIKey is NJFSPKIXKJWZKX-OWOJBTEDSA-N. The full InChI is InChI=1S/C13H14FNO4S/c14-12-4-3-11(2-1-7-16)13(10-12)20(17,18)15-5-8-19-9-6-15/h1-4,7,10H,5-6,8-9H2/b2-1+.
What are the key properties of (E)-3-(4-fluoro-2-morpholin-4-ylsulfonylphenyl)prop-2-enal?
(E)-3-(4-fluoro-2-morpholin-4-ylsulfonylphenyl)prop-2-enal has a molecular weight of 299.32 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluoro-2-morpholin-4-ylsulfonylphenyl)prop-2-enal is sourced from PubChem (CID 88973643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).