1-methyl-4-[(Z)-1-(4-nitrophenyl)hex-1-enyl]sulfonylbenzene

C19H21NO4S — CID 25136206

IUPAC1-methyl-4-[(Z)-1-(4-nitrophenyl)hex-1-enyl]sulfonylbenzene
SMILESCCCC/C=C(/c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO4S/c1-3-4-5-6-19(16-9-11-17(12-10-16)20(21)22)25(23,24)18-13-7-15(2)8-14-18/h6-14H,3-5H2,1-2H3/b19-6-
InChIKeyWYRUHFZMXZJXQV-SWNXQHNESA-N
MW359.45 g/mol
LogP4.91
Rot. Bonds7

About 1-methyl-4-[(Z)-1-(4-nitrophenyl)hex-1-enyl]sulfonylbenzene

1-methyl-4-[(Z)-1-(4-nitrophenyl)hex-1-enyl]sulfonylbenzene (PubChem CID 25136206) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-methyl-4-[(Z)-1-(4-nitrophenyl)hex-1-enyl]sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(Z)-1-(4-nitrophenyl)hex-1-enyl]sulfonylbenzene
PubChem CID25136206
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name1-methyl-4-[(Z)-1-(4-nitrophenyl)hex-1-enyl]sulfonylbenzene
SMILESCCCC/C=C(/c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO4S/c1-3-4-5-6-19(16-9-11-17(12-10-16)20(21)22)25(23,24)18-13-7-15(2)8-14-18/h6-14H,3-5H2,1-2H3/b19-6-
InChIKeyWYRUHFZMXZJXQV-SWNXQHNESA-N
XLogP4.91
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzenesulfonamide, 4-methyl-N-(4-nitrophenyl)-
CID 69772
4-Nitrophenyl phenyl sulfone
CID 96708
4'-Nitro[1,1'-biphenyl]-4-sulfonamide
CID 59079460
4-Chlorophenyl 4-nitrobenzyl sulfone
CID 2817795
1-Methyl-4-[(4-nitrobenzyl)sulfonyl]benzene
CID 800082
1-Nitro-4-[(phenylsulfonyl)methyl]benzene
CID 363891
1-Nitro-2-tosylbenzene
CID 363133
Benzene, 1-[(4-methylphenyl)sulfinyl]-2-nitro-
CID 364238
p-((p-Nitrophenyl)thio)toluene
CID 89869
2-Nitrophenyl 4-methylphenyl sulfide
CID 361290
1-Methyl-4-[(4-nitrophenyl)sulfonyl]benzene
CID 363134
4-Mesyl-2-nitrotoluene
CID 687125

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(Z)-1-(4-nitrophenyl)hex-1-enyl]sulfonylbenzene?
The IUPAC name of 1-methyl-4-[(Z)-1-(4-nitrophenyl)hex-1-enyl]sulfonylbenzene (CID 25136206) is 1-methyl-4-[(Z)-1-(4-nitrophenyl)hex-1-enyl]sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-[(Z)-1-(4-nitrophenyl)hex-1-enyl]sulfonylbenzene?
The canonical SMILES for 1-methyl-4-[(Z)-1-(4-nitrophenyl)hex-1-enyl]sulfonylbenzene is CCCC/C=C(/c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[(Z)-1-(4-nitrophenyl)hex-1-enyl]sulfonylbenzene?
The InChIKey is WYRUHFZMXZJXQV-SWNXQHNESA-N. The full InChI is InChI=1S/C19H21NO4S/c1-3-4-5-6-19(16-9-11-17(12-10-16)20(21)22)25(23,24)18-13-7-15(2)8-14-18/h6-14H,3-5H2,1-2H3/b19-6-.
What are the key properties of 1-methyl-4-[(Z)-1-(4-nitrophenyl)hex-1-enyl]sulfonylbenzene?
1-methyl-4-[(Z)-1-(4-nitrophenyl)hex-1-enyl]sulfonylbenzene has a molecular weight of 359.45 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(Z)-1-(4-nitrophenyl)hex-1-enyl]sulfonylbenzene is sourced from PubChem (CID 25136206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).