3-[(1E,3E)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride

C16H12FNO4S — CID 6083649

IUPAC3-[(1E,3E)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
SMILESO=[N+]([O-])c1cccc(/C=C/C=C/c2cccc(S(=O)(=O)F)c2)c1
InChIInChI=1S/C16H12FNO4S/c17-23(21,22)16-10-4-8-14(12-16)6-2-1-5-13-7-3-9-15(11-13)18(19)20/h1-12H/b5-1+,6-2+
InChIKeyRGYWNPVTWFBQAG-IJIVKGSJSA-N
MW333.34 g/mol
LogP3.98
Rot. Bonds5

About 3-[(1E,3E)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride

3-[(1E,3E)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride (PubChem CID 6083649) has the molecular formula C16H12FNO4S and a molecular weight of 333.34 g/mol. Its IUPAC name is 3-[(1E,3E)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name3-[(1E,3E)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
PubChem CID6083649
Molecular FormulaC16H12FNO4S
Molecular Weight333.34 g/mol
Exact Mass333.05
IUPAC Name3-[(1E,3E)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
SMILESO=[N+]([O-])c1cccc(/C=C/C=C/c2cccc(S(=O)(=O)F)c2)c1
InChIInChI=1S/C16H12FNO4S/c17-23(21,22)16-10-4-8-14(12-16)6-2-1-5-13-7-3-9-15(11-13)18(19)20/h1-12H/b5-1+,6-2+
InChIKeyRGYWNPVTWFBQAG-IJIVKGSJSA-N
XLogP3.98
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[(1E,3E)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1Z,3E)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
CID 54612163
2-chloro-5-[(1Z,3Z)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
CID 98068264
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
3-chloro-4-[(1Z,3Z)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
CID 98100861
3-(3-nitrophenyl)prop-2-en-1-ol
CID 53401716
3-chloro-4-[(1Z,3Z,5E,7Z)-8-(2-chloro-4-nitrophenyl)octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride
CID 98545115
N-[(3-nitrophenyl)methylidene]benzenesulfonamide
CID 85437032
3-[(Z)-2-(3-nitrophenyl)ethenyl]aniline
CID 92527304
2-[(E)-3-(3-nitrophenyl)prop-2-enylidene]propanedinitrile
CID 5382806
(E)-3-(3-nitrophenyl)prop-2-en-1-amine
CID 19966844
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
CID 175409039
CID 175409039

Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3E)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride?
The IUPAC name of 3-[(1E,3E)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride (CID 6083649) is 3-[(1E,3E)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride.
What is the SMILES notation for 3-[(1E,3E)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride?
The canonical SMILES for 3-[(1E,3E)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride is O=[N+]([O-])c1cccc(/C=C/C=C/c2cccc(S(=O)(=O)F)c2)c1.
What is the InChIKey of 3-[(1E,3E)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride?
The InChIKey is RGYWNPVTWFBQAG-IJIVKGSJSA-N. The full InChI is InChI=1S/C16H12FNO4S/c17-23(21,22)16-10-4-8-14(12-16)6-2-1-5-13-7-3-9-15(11-13)18(19)20/h1-12H/b5-1+,6-2+.
What are the key properties of 3-[(1E,3E)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride?
3-[(1E,3E)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride has a molecular weight of 333.34 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3E)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride is sourced from PubChem (CID 6083649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).