3-chloro-4-[(1Z,3Z,5E,7Z)-8-(2-chloro-4-nitrophenyl)octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride

C20H14Cl2FNO4S — CID 98545115

IUPAC3-chloro-4-[(1Z,3Z,5E,7Z)-8-(2-chloro-4-nitrophenyl)octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride
SMILESO=[N+]([O-])c1ccc(/C=C\C=C\C=C/C=C\c2ccc(S(=O)(=O)F)cc2Cl)c(Cl)c1
InChIInChI=1S/C20H14Cl2FNO4S/c21-19-13-17(24(25)26)11-9-15(19)7-5-3-1-2-4-6-8-16-10-12-18(14-20(16)22)29(23,27)28/h1-14H/b3-1+,4-2-,7-5-,8-6-
InChIKeySHZNFIGKFGQLTO-VMFLRNLLSA-N
MW454.31 g/mol
LogP6.40
Rot. Bonds7

About 3-chloro-4-[(1Z,3Z,5E,7Z)-8-(2-chloro-4-nitrophenyl)octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride

3-chloro-4-[(1Z,3Z,5E,7Z)-8-(2-chloro-4-nitrophenyl)octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride (PubChem CID 98545115) has the molecular formula C20H14Cl2FNO4S and a molecular weight of 454.31 g/mol. Its IUPAC name is 3-chloro-4-[(1Z,3Z,5E,7Z)-8-(2-chloro-4-nitrophenyl)octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name3-chloro-4-[(1Z,3Z,5E,7Z)-8-(2-chloro-4-nitrophenyl)octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride
PubChem CID98545115
Molecular FormulaC20H14Cl2FNO4S
Molecular Weight454.31 g/mol
Exact Mass453.00
IUPAC Name3-chloro-4-[(1Z,3Z,5E,7Z)-8-(2-chloro-4-nitrophenyl)octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride
SMILESO=[N+]([O-])c1ccc(/C=C\C=C\C=C/C=C\c2ccc(S(=O)(=O)F)cc2Cl)c(Cl)c1
InChIInChI=1S/C20H14Cl2FNO4S/c21-19-13-17(24(25)26)11-9-15(19)7-5-3-1-2-4-6-8-16-10-12-18(14-20(16)22)29(23,27)28/h1-14H/b3-1+,4-2-,7-5-,8-6-
InChIKeySHZNFIGKFGQLTO-VMFLRNLLSA-N
XLogP6.40
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.31
LogP ≤ 56.40
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-chloro-4-[(1Z,3Z,5E,7Z)-8-(2-chloro-4-nitrophenyl)octa-1,3,5,7-tetraenyl]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-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-[(1Z,3E)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
CID 54612163
(E)-2-(2-chloro-4-nitrophenyl)-N,N-dimethylethenamine
CID 11310699
4-[[(Z)-3-(2-chloro-4-nitrophenyl)prop-2-enoyl]amino]benzenesulfonyl fluoride
CID 98516512
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-chloro-1-(dimethylsulfamoylamino)-4-nitrobenzene
CID 3515544
2-amino-3-chloro-5-nitrobenzenesulfonyl fluoride
CID 131358722
2,4-dichloro-1-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 6024519

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1Z,3Z,5E,7Z)-8-(2-chloro-4-nitrophenyl)octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride?
The IUPAC name of 3-chloro-4-[(1Z,3Z,5E,7Z)-8-(2-chloro-4-nitrophenyl)octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride (CID 98545115) is 3-chloro-4-[(1Z,3Z,5E,7Z)-8-(2-chloro-4-nitrophenyl)octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride.
What is the SMILES notation for 3-chloro-4-[(1Z,3Z,5E,7Z)-8-(2-chloro-4-nitrophenyl)octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride?
The canonical SMILES for 3-chloro-4-[(1Z,3Z,5E,7Z)-8-(2-chloro-4-nitrophenyl)octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride is O=[N+]([O-])c1ccc(/C=C\C=C\C=C/C=C\c2ccc(S(=O)(=O)F)cc2Cl)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(1Z,3Z,5E,7Z)-8-(2-chloro-4-nitrophenyl)octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride?
The InChIKey is SHZNFIGKFGQLTO-VMFLRNLLSA-N. The full InChI is InChI=1S/C20H14Cl2FNO4S/c21-19-13-17(24(25)26)11-9-15(19)7-5-3-1-2-4-6-8-16-10-12-18(14-20(16)22)29(23,27)28/h1-14H/b3-1+,4-2-,7-5-,8-6-.
What are the key properties of 3-chloro-4-[(1Z,3Z,5E,7Z)-8-(2-chloro-4-nitrophenyl)octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride?
3-chloro-4-[(1Z,3Z,5E,7Z)-8-(2-chloro-4-nitrophenyl)octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride has a molecular weight of 454.31 g/mol, XLogP of 6.40, 7 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,5E,7Z)-8-(2-chloro-4-nitrophenyl)octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride is sourced from PubChem (CID 98545115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).