(2E,4Z)-4-fluoro-5-methyl-6-oxoocta-2,4,7-triene-3-sulfonamide

C9H12FNO3S — CID 155228084

IUPAC(2E,4Z)-4-fluoro-5-methyl-6-oxoocta-2,4,7-triene-3-sulfonamide
SMILESC=CC(=O)/C(C)=C(F)/C(=C\C)S(N)(=O)=O
InChIInChI=1S/C9H12FNO3S/c1-4-7(12)6(3)9(10)8(5-2)15(11,13)14/h4-5H,1H2,2-3H3,(H2,11,13,14)/b8-5+,9-6-
InChIKeyWCPAPQRDKGVOOM-OWNHSFIXSA-N
MW233.26 g/mol
LogP1.18
Rot. Bonds4

About (2E,4Z)-4-fluoro-5-methyl-6-oxoocta-2,4,7-triene-3-sulfonamide

(2E,4Z)-4-fluoro-5-methyl-6-oxoocta-2,4,7-triene-3-sulfonamide (PubChem CID 155228084) has the molecular formula C9H12FNO3S and a molecular weight of 233.26 g/mol. Its IUPAC name is (2E,4Z)-4-fluoro-5-methyl-6-oxoocta-2,4,7-triene-3-sulfonamide.

Molecular Properties

Compound Name(2E,4Z)-4-fluoro-5-methyl-6-oxoocta-2,4,7-triene-3-sulfonamide
PubChem CID155228084
Molecular FormulaC9H12FNO3S
Molecular Weight233.26 g/mol
Exact Mass233.05
IUPAC Name(2E,4Z)-4-fluoro-5-methyl-6-oxoocta-2,4,7-triene-3-sulfonamide
SMILESC=CC(=O)/C(C)=C(F)/C(=C\C)S(N)(=O)=O
InChIInChI=1S/C9H12FNO3S/c1-4-7(12)6(3)9(10)8(5-2)15(11,13)14/h4-5H,1H2,2-3H3,(H2,11,13,14)/b8-5+,9-6-
InChIKeyWCPAPQRDKGVOOM-OWNHSFIXSA-N
XLogP1.18
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-4-fluoro-5-methyl-6-oxoocta-2,4,7-triene-3-sulfonamide?
The IUPAC name of (2E,4Z)-4-fluoro-5-methyl-6-oxoocta-2,4,7-triene-3-sulfonamide (CID 155228084) is (2E,4Z)-4-fluoro-5-methyl-6-oxoocta-2,4,7-triene-3-sulfonamide.
What is the SMILES notation for (2E,4Z)-4-fluoro-5-methyl-6-oxoocta-2,4,7-triene-3-sulfonamide?
The canonical SMILES for (2E,4Z)-4-fluoro-5-methyl-6-oxoocta-2,4,7-triene-3-sulfonamide is C=CC(=O)/C(C)=C(F)/C(=C\C)S(N)(=O)=O.
What is the InChIKey of (2E,4Z)-4-fluoro-5-methyl-6-oxoocta-2,4,7-triene-3-sulfonamide?
The InChIKey is WCPAPQRDKGVOOM-OWNHSFIXSA-N. The full InChI is InChI=1S/C9H12FNO3S/c1-4-7(12)6(3)9(10)8(5-2)15(11,13)14/h4-5H,1H2,2-3H3,(H2,11,13,14)/b8-5+,9-6-.
What are the key properties of (2E,4Z)-4-fluoro-5-methyl-6-oxoocta-2,4,7-triene-3-sulfonamide?
(2E,4Z)-4-fluoro-5-methyl-6-oxoocta-2,4,7-triene-3-sulfonamide has a molecular weight of 233.26 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-4-fluoro-5-methyl-6-oxoocta-2,4,7-triene-3-sulfonamide is sourced from PubChem (CID 155228084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).