1,5-difluoro-2-methylsulfonyl-4-nitrobenzene

C7H5F2NO4S — CID 152640256

IUPAC1,5-difluoro-2-methylsulfonyl-4-nitrobenzene
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C7H5F2NO4S/c1-15(13,14)7-3-6(10(11)12)4(8)2-5(7)9/h2-3H,1H3
InChIKeyZFKAGAOCYTVBDI-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.28
Rot. Bonds2

About 1,5-difluoro-2-methylsulfonyl-4-nitrobenzene

1,5-difluoro-2-methylsulfonyl-4-nitrobenzene (PubChem CID 152640256) has the molecular formula C7H5F2NO4S and a molecular weight of 237.18 g/mol. Its IUPAC name is 1,5-difluoro-2-methylsulfonyl-4-nitrobenzene.

Molecular Properties

Compound Name1,5-difluoro-2-methylsulfonyl-4-nitrobenzene
PubChem CID152640256
Molecular FormulaC7H5F2NO4S
Molecular Weight237.18 g/mol
Exact Mass236.99
IUPAC Name1,5-difluoro-2-methylsulfonyl-4-nitrobenzene
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C7H5F2NO4S/c1-15(13,14)7-3-6(10(11)12)4(8)2-5(7)9/h2-3H,1H3
InChIKeyZFKAGAOCYTVBDI-UHFFFAOYSA-N
XLogP1.28
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.28
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

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CID 60660783
1,4-difluoro-2,5-dinitrobenzene
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N-(2-bromoethyl)-2,4-difluoro-N-methyl-5-nitrobenzenesulfonamide
CID 114189095
N-(2,3-dihydroxy-2-methylpropyl)-2,4-difluoro-5-nitrobenzenesulfonamide
CID 66170537
1-(2,4-difluoro-5-nitrophenyl)sulfonylpyrrolidine-3,4-diol
CID 106672318
1-(2,4-difluoro-5-nitrophenyl)sulfonylpiperidin-4-one
CID 30052415
2,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-nitrobenzenesulfonamide
CID 79245919
2,4-difluoro-N-(3-hydroxy-2-methylpropyl)-5-nitrobenzenesulfonamide
CID 65034500
1-(2,4-difluoro-5-nitrophenyl)sulfonylazetidin-3-ol
CID 63104765
2,4-dimethyl-1-methylsulfonyl-3,5-dinitrobenzene
CID 14438868
2-amino-4-fluoro-5-nitrobenzenesulfonic acid
CID 22766368
acetic acid;1,2,4-trifluoro-5-nitrobenzene
CID 174830046

Frequently Asked Questions

What is the IUPAC name of 1,5-difluoro-2-methylsulfonyl-4-nitrobenzene?
The IUPAC name of 1,5-difluoro-2-methylsulfonyl-4-nitrobenzene (CID 152640256) is 1,5-difluoro-2-methylsulfonyl-4-nitrobenzene.
What is the SMILES notation for 1,5-difluoro-2-methylsulfonyl-4-nitrobenzene?
The canonical SMILES for 1,5-difluoro-2-methylsulfonyl-4-nitrobenzene is CS(=O)(=O)c1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of 1,5-difluoro-2-methylsulfonyl-4-nitrobenzene?
The InChIKey is ZFKAGAOCYTVBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F2NO4S/c1-15(13,14)7-3-6(10(11)12)4(8)2-5(7)9/h2-3H,1H3.
What are the key properties of 1,5-difluoro-2-methylsulfonyl-4-nitrobenzene?
1,5-difluoro-2-methylsulfonyl-4-nitrobenzene has a molecular weight of 237.18 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-difluoro-2-methylsulfonyl-4-nitrobenzene is sourced from PubChem (CID 152640256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).