2-chloro-4-fluoro-1-(nitromethylsulfonyl)benzene

C7H5ClFNO4S — CID 54457214

IUPAC2-chloro-4-fluoro-1-(nitromethylsulfonyl)benzene
SMILESO=[N+]([O-])CS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C7H5ClFNO4S/c8-6-3-5(9)1-2-7(6)15(13,14)4-10(11)12/h1-3H,4H2
InChIKeyWZAYVHICVAYVKG-UHFFFAOYSA-N
MW253.64 g/mol
LogP1.49
Rot. Bonds3

About 2-chloro-4-fluoro-1-(nitromethylsulfonyl)benzene

2-chloro-4-fluoro-1-(nitromethylsulfonyl)benzene (PubChem CID 54457214) has the molecular formula C7H5ClFNO4S and a molecular weight of 253.64 g/mol. Its IUPAC name is 2-chloro-4-fluoro-1-(nitromethylsulfonyl)benzene.

Molecular Properties

Compound Name2-chloro-4-fluoro-1-(nitromethylsulfonyl)benzene
PubChem CID54457214
Molecular FormulaC7H5ClFNO4S
Molecular Weight253.64 g/mol
Exact Mass252.96
IUPAC Name2-chloro-4-fluoro-1-(nitromethylsulfonyl)benzene
SMILESO=[N+]([O-])CS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C7H5ClFNO4S/c8-6-3-5(9)1-2-7(6)15(13,14)4-10(11)12/h1-3H,4H2
InChIKeyWZAYVHICVAYVKG-UHFFFAOYSA-N
XLogP1.49
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.64
LogP ≤ 51.49
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-chloro-4-fluoro-1-(nitromethylsulfonyl)benzene?
The IUPAC name of 2-chloro-4-fluoro-1-(nitromethylsulfonyl)benzene (CID 54457214) is 2-chloro-4-fluoro-1-(nitromethylsulfonyl)benzene.
What is the SMILES notation for 2-chloro-4-fluoro-1-(nitromethylsulfonyl)benzene?
The canonical SMILES for 2-chloro-4-fluoro-1-(nitromethylsulfonyl)benzene is O=[N+]([O-])CS(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-1-(nitromethylsulfonyl)benzene?
The InChIKey is WZAYVHICVAYVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClFNO4S/c8-6-3-5(9)1-2-7(6)15(13,14)4-10(11)12/h1-3H,4H2.
What are the key properties of 2-chloro-4-fluoro-1-(nitromethylsulfonyl)benzene?
2-chloro-4-fluoro-1-(nitromethylsulfonyl)benzene has a molecular weight of 253.64 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-1-(nitromethylsulfonyl)benzene is sourced from PubChem (CID 54457214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).