2-chloro-5-[(1Z,3Z)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride

C16H11ClFNO4S — CID 98068264

IUPAC2-chloro-5-[(1Z,3Z)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
SMILESO=[N+]([O-])c1cccc(/C=C\C=C/c2ccc(Cl)c(S(=O)(=O)F)c2)c1
InChIInChI=1S/C16H11ClFNO4S/c17-15-9-8-13(11-16(15)24(18,22)23)5-2-1-4-12-6-3-7-14(10-12)19(20)21/h1-11H/b4-1-,5-2-
InChIKeyNMACFYHPKKDSSZ-LOQMQEDUSA-N
MW367.79 g/mol
LogP4.63
Rot. Bonds5

About 2-chloro-5-[(1Z,3Z)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride

2-chloro-5-[(1Z,3Z)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride (PubChem CID 98068264) has the molecular formula C16H11ClFNO4S and a molecular weight of 367.79 g/mol. Its IUPAC name is 2-chloro-5-[(1Z,3Z)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name2-chloro-5-[(1Z,3Z)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
PubChem CID98068264
Molecular FormulaC16H11ClFNO4S
Molecular Weight367.79 g/mol
Exact Mass367.01
IUPAC Name2-chloro-5-[(1Z,3Z)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
SMILESO=[N+]([O-])c1cccc(/C=C\C=C/c2ccc(Cl)c(S(=O)(=O)F)c2)c1
InChIInChI=1S/C16H11ClFNO4S/c17-15-9-8-13(11-16(15)24(18,22)23)5-2-1-4-12-6-3-7-14(10-12)19(20)21/h1-11H/b4-1-,5-2-
InChIKeyNMACFYHPKKDSSZ-LOQMQEDUSA-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-[(1E,3E)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
CID 6083649
3-[(1Z,3E)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
CID 54612163
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
4-[(1E,3E)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
CID 6050850
3-chloro-4-[(1Z,3Z)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
CID 98100861
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
3-chloro-4-[(1Z,3Z,5E,7Z)-8-(2-chloro-4-nitrophenyl)octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride
CID 98545115
1,2-dichloro-4-(3-nitrophenyl)sulfonylbenzene
CID 154259440
N,N'-bis[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]methanediamine
CID 102327818
3-[(Z)-2-(3-nitrophenyl)ethenyl]aniline
CID 92527304
2-amino-3-chloro-5-nitrobenzenesulfonyl fluoride
CID 131358722
2-[(E)-3-(3-nitrophenyl)prop-2-enylidene]propanedinitrile
CID 5382806

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(1Z,3Z)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride?
The IUPAC name of 2-chloro-5-[(1Z,3Z)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride (CID 98068264) is 2-chloro-5-[(1Z,3Z)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride.
What is the SMILES notation for 2-chloro-5-[(1Z,3Z)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride?
The canonical SMILES for 2-chloro-5-[(1Z,3Z)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride is O=[N+]([O-])c1cccc(/C=C\C=C/c2ccc(Cl)c(S(=O)(=O)F)c2)c1.
What is the InChIKey of 2-chloro-5-[(1Z,3Z)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride?
The InChIKey is NMACFYHPKKDSSZ-LOQMQEDUSA-N. The full InChI is InChI=1S/C16H11ClFNO4S/c17-15-9-8-13(11-16(15)24(18,22)23)5-2-1-4-12-6-3-7-14(10-12)19(20)21/h1-11H/b4-1-,5-2-.
What are the key properties of 2-chloro-5-[(1Z,3Z)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride?
2-chloro-5-[(1Z,3Z)-4-(3-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 2-chloro-5-[(1Z,3Z)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride is sourced from PubChem (CID 98068264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).