3-[(1Z,3E)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride

C16H11ClFNO4S — CID 54612163

IUPAC3-[(1Z,3E)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
SMILESO=[N+]([O-])c1ccc(/C=C/C=C\c2cccc(S(=O)(=O)F)c2)c(Cl)c1
InChIInChI=1S/C16H11ClFNO4S/c17-16-11-14(19(20)21)9-8-13(16)6-2-1-4-12-5-3-7-15(10-12)24(18,22)23/h1-11H/b4-1-,6-2+
InChIKeyDWXIKJQRMKNLET-FFYFFONTSA-N
MW367.79 g/mol
LogP4.63
Rot. Bonds5

About 3-[(1Z,3E)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride

3-[(1Z,3E)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride (PubChem CID 54612163) has the molecular formula C16H11ClFNO4S and a molecular weight of 367.79 g/mol. Its IUPAC name is 3-[(1Z,3E)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name3-[(1Z,3E)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
PubChem CID54612163
Molecular FormulaC16H11ClFNO4S
Molecular Weight367.79 g/mol
Exact Mass367.01
IUPAC Name3-[(1Z,3E)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
SMILESO=[N+]([O-])c1ccc(/C=C/C=C\c2cccc(S(=O)(=O)F)c2)c(Cl)c1
InChIInChI=1S/C16H11ClFNO4S/c17-16-11-14(19(20)21)9-8-13(16)6-2-1-4-12-5-3-7-15(10-12)24(18,22)23/h1-11H/b4-1-,6-2+
InChIKeyDWXIKJQRMKNLET-FFYFFONTSA-N
XLogP4.63
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.79
LogP ≤ 54.63
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'}

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Related Compounds

3-chloro-4-[(1Z,3Z)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
CID 98100861
4-[(1E,3E)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
CID 6050850
3-chloro-4-[(1Z,3Z,5E,7Z)-8-(2-chloro-4-nitrophenyl)octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride
CID 98545115
3-[(1E,3E)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
CID 6083649
2-chloro-5-[(1Z,3Z)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
CID 98068264
4-[[(Z)-3-(2-chloro-4-nitrophenyl)prop-2-enoyl]amino]benzenesulfonyl fluoride
CID 98516512
(E)-2-(2-chloro-4-nitrophenyl)-N,N-dimethylethenamine
CID 11310699
(E)-3-(2-chloro-4-nitrophenyl)prop-2-enoic acid
CID 5381990
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
3-chloro-4-[(1E,3E,5E,7E)-8-[2-chloro-4-[hydroxy(oxido)amino]phenyl]octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride
CID 20832477
1,2-dichloro-4-(3-nitrophenyl)sulfonylbenzene
CID 154259440
2,4-dichloro-1-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 6024519

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z,3E)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride?
The IUPAC name of 3-[(1Z,3E)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride (CID 54612163) is 3-[(1Z,3E)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride.
What is the SMILES notation for 3-[(1Z,3E)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride?
The canonical SMILES for 3-[(1Z,3E)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride is O=[N+]([O-])c1ccc(/C=C/C=C\c2cccc(S(=O)(=O)F)c2)c(Cl)c1.
What is the InChIKey of 3-[(1Z,3E)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride?
The InChIKey is DWXIKJQRMKNLET-FFYFFONTSA-N. The full InChI is InChI=1S/C16H11ClFNO4S/c17-16-11-14(19(20)21)9-8-13(16)6-2-1-4-12-5-3-7-15(10-12)24(18,22)23/h1-11H/b4-1-,6-2+.
What are the key properties of 3-[(1Z,3E)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride?
3-[(1Z,3E)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride has a molecular weight of 367.79 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z,3E)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride is sourced from PubChem (CID 54612163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).