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

C16H10Cl2FNO4S — CID 98100861

IUPAC3-chloro-4-[(1Z,3Z)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
SMILESO=[N+]([O-])c1ccc(/C=C\C=C/c2ccc(S(=O)(=O)F)cc2Cl)c(Cl)c1
InChIInChI=1S/C16H10Cl2FNO4S/c17-15-9-13(20(21)22)7-5-11(15)3-1-2-4-12-6-8-14(10-16(12)18)25(19,23)24/h1-10H/b3-1-,4-2-
InChIKeyIXYAYEKAUAGUBI-CCAGOZQPSA-N
MW402.23 g/mol
LogP5.29
Rot. Bonds5

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

3-chloro-4-[(1Z,3Z)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride (PubChem CID 98100861) has the molecular formula C16H10Cl2FNO4S and a molecular weight of 402.23 g/mol. Its IUPAC name is 3-chloro-4-[(1Z,3Z)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name3-chloro-4-[(1Z,3Z)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
PubChem CID98100861
Molecular FormulaC16H10Cl2FNO4S
Molecular Weight402.23 g/mol
Exact Mass400.97
IUPAC Name3-chloro-4-[(1Z,3Z)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
SMILESO=[N+]([O-])c1ccc(/C=C\C=C/c2ccc(S(=O)(=O)F)cc2Cl)c(Cl)c1
InChIInChI=1S/C16H10Cl2FNO4S/c17-15-9-13(20(21)22)7-5-11(15)3-1-2-4-12-6-8-14(10-16(12)18)25(19,23)24/h1-10H/b3-1-,4-2-
InChIKeyIXYAYEKAUAGUBI-CCAGOZQPSA-N
XLogP5.29
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.23
LogP ≤ 55.29
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,5E,7Z)-8-(2-chloro-4-nitrophenyl)octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride
CID 98545115
4-[(1E,3E)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
CID 6050850
3-[(1Z,3E)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
CID 54612163
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
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
3-[(1E,3E)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
CID 6083649
(E)-3-(2-chloro-4-nitrophenyl)prop-2-enoic acid
CID 5381990
2-chloro-5-[(1Z,3Z)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
CID 98068264
2-amino-3-chloro-5-nitrobenzenesulfonyl fluoride
CID 131358722
2,4-dichloro-1-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 6024519
CID 131878573
CID 131878573

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1Z,3Z)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride?
The IUPAC name of 3-chloro-4-[(1Z,3Z)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride (CID 98100861) is 3-chloro-4-[(1Z,3Z)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride.
What is the SMILES notation for 3-chloro-4-[(1Z,3Z)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride?
The canonical SMILES for 3-chloro-4-[(1Z,3Z)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride is O=[N+]([O-])c1ccc(/C=C\C=C/c2ccc(S(=O)(=O)F)cc2Cl)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(1Z,3Z)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride?
The InChIKey is IXYAYEKAUAGUBI-CCAGOZQPSA-N. The full InChI is InChI=1S/C16H10Cl2FNO4S/c17-15-9-13(20(21)22)7-5-11(15)3-1-2-4-12-6-8-14(10-16(12)18)25(19,23)24/h1-10H/b3-1-,4-2-.
What are the key properties of 3-chloro-4-[(1Z,3Z)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride?
3-chloro-4-[(1Z,3Z)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride has a molecular weight of 402.23 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1Z,3Z)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride is sourced from PubChem (CID 98100861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).