2,4-difluoro-1-(nitromethylsulfonyl)benzene

C7H5F2NO4S — CID 19875023

IUPAC2,4-difluoro-1-(nitromethylsulfonyl)benzene
SMILESO=[N+]([O-])CS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C7H5F2NO4S/c8-5-1-2-7(6(9)3-5)15(13,14)4-10(11)12/h1-3H,4H2
InChIKeyNDXFPCSKTMWTTJ-UHFFFAOYSA-N
MW237.18 g/mol
LogP0.97
Rot. Bonds3

About 2,4-difluoro-1-(nitromethylsulfonyl)benzene

2,4-difluoro-1-(nitromethylsulfonyl)benzene (PubChem CID 19875023) has the molecular formula C7H5F2NO4S and a molecular weight of 237.18 g/mol. Its IUPAC name is 2,4-difluoro-1-(nitromethylsulfonyl)benzene.

Molecular Properties

Compound Name2,4-difluoro-1-(nitromethylsulfonyl)benzene
PubChem CID19875023
Molecular FormulaC7H5F2NO4S
Molecular Weight237.18 g/mol
Exact Mass236.99
IUPAC Name2,4-difluoro-1-(nitromethylsulfonyl)benzene
SMILESO=[N+]([O-])CS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C7H5F2NO4S/c8-5-1-2-7(6(9)3-5)15(13,14)4-10(11)12/h1-3H,4H2
InChIKeyNDXFPCSKTMWTTJ-UHFFFAOYSA-N
XLogP0.97
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 50.97
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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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-1-(nitromethylsulfonyl)benzene?
The IUPAC name of 2,4-difluoro-1-(nitromethylsulfonyl)benzene (CID 19875023) is 2,4-difluoro-1-(nitromethylsulfonyl)benzene.
What is the SMILES notation for 2,4-difluoro-1-(nitromethylsulfonyl)benzene?
The canonical SMILES for 2,4-difluoro-1-(nitromethylsulfonyl)benzene is O=[N+]([O-])CS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-1-(nitromethylsulfonyl)benzene?
The InChIKey is NDXFPCSKTMWTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F2NO4S/c8-5-1-2-7(6(9)3-5)15(13,14)4-10(11)12/h1-3H,4H2.
What are the key properties of 2,4-difluoro-1-(nitromethylsulfonyl)benzene?
2,4-difluoro-1-(nitromethylsulfonyl)benzene has a molecular weight of 237.18 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-1-(nitromethylsulfonyl)benzene is sourced from PubChem (CID 19875023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).