1-(4-fluorophenyl)-3-[(4-nitrophenyl)sulfonylmethyl]benzene

C19H14FNO4S — CID 162171158

IUPAC1-(4-fluorophenyl)-3-[(4-nitrophenyl)sulfonylmethyl]benzene
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Cc2cccc(-c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C19H14FNO4S/c20-17-6-4-15(5-7-17)16-3-1-2-14(12-16)13-26(24,25)19-10-8-18(9-11-19)21(22)23/h1-12H,13H2
InChIKeyZNUPYGKMLZATKQ-UHFFFAOYSA-N
MW371.39 g/mol
LogP4.37
Rot. Bonds5

About 1-(4-fluorophenyl)-3-[(4-nitrophenyl)sulfonylmethyl]benzene

1-(4-fluorophenyl)-3-[(4-nitrophenyl)sulfonylmethyl]benzene (PubChem CID 162171158) has the molecular formula C19H14FNO4S and a molecular weight of 371.39 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(4-nitrophenyl)sulfonylmethyl]benzene.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(4-nitrophenyl)sulfonylmethyl]benzene
PubChem CID162171158
Molecular FormulaC19H14FNO4S
Molecular Weight371.39 g/mol
Exact Mass371.06
IUPAC Name1-(4-fluorophenyl)-3-[(4-nitrophenyl)sulfonylmethyl]benzene
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Cc2cccc(-c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C19H14FNO4S/c20-17-6-4-15(5-7-17)16-3-1-2-14(12-16)13-26(24,25)19-10-8-18(9-11-19)21(22)23/h1-12H,13H2
InChIKeyZNUPYGKMLZATKQ-UHFFFAOYSA-N
XLogP4.37
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 54.37
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'}

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Related Compounds

1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene
CID 800082
ethyl 2-[3-[(4-nitrophenyl)sulfonylmethyl]phenyl]acetate
CID 130409188
1-[(4-fluorophenyl)sulfonylmethyl]-3-(methyldisulfanyl)benzene
CID 154664356
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
1-methyl-3-[4-[(3-methylsulfonylphenyl)methylsulfonyl]phenyl]benzene
CID 58378906
1-ethyl-3-[[4-(4-methylphenyl)phenyl]sulfonylmethyl]benzene
CID 157421364
N-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide
CID 46022451
N-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-4-nitrobenzenesulfonamide
CID 46022495
2-(benzenesulfonylmethyl)-3-methyl-5-(4-nitrophenyl)thiophene
CID 101485140
1-chloro-2-[(4-fluorophenyl)sulfonylmethyl]-3-nitrobenzene
CID 64717747
3-(4-nitrophenyl)phenol
CID 15743438
5-[(4-nitrophenyl)methylsulfonyl]-1,3-dihydroindol-2-one
CID 18179693

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(4-nitrophenyl)sulfonylmethyl]benzene?
The IUPAC name of 1-(4-fluorophenyl)-3-[(4-nitrophenyl)sulfonylmethyl]benzene (CID 162171158) is 1-(4-fluorophenyl)-3-[(4-nitrophenyl)sulfonylmethyl]benzene.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(4-nitrophenyl)sulfonylmethyl]benzene?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(4-nitrophenyl)sulfonylmethyl]benzene is O=[N+]([O-])c1ccc(S(=O)(=O)Cc2cccc(-c3ccc(F)cc3)c2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(4-nitrophenyl)sulfonylmethyl]benzene?
The InChIKey is ZNUPYGKMLZATKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FNO4S/c20-17-6-4-15(5-7-17)16-3-1-2-14(12-16)13-26(24,25)19-10-8-18(9-11-19)21(22)23/h1-12H,13H2.
What are the key properties of 1-(4-fluorophenyl)-3-[(4-nitrophenyl)sulfonylmethyl]benzene?
1-(4-fluorophenyl)-3-[(4-nitrophenyl)sulfonylmethyl]benzene has a molecular weight of 371.39 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(4-nitrophenyl)sulfonylmethyl]benzene is sourced from PubChem (CID 162171158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).