1-chloro-4-(2-chloro-1,1,2-trifluoroethyl)sulfonyl-2-nitrobenzene

C8H4Cl2F3NO4S — CID 3667844

IUPAC1-chloro-4-(2-chloro-1,1,2-trifluoroethyl)sulfonyl-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)C(F)Cl)ccc1Cl
InChIInChI=1S/C8H4Cl2F3NO4S/c9-5-2-1-4(3-6(5)14(15)16)19(17,18)8(12,13)7(10)11/h1-3,7H
InChIKeyUEOLELDGRNXCJA-UHFFFAOYSA-N
MW338.09 g/mol
LogP3.15
Rot. Bonds4

About 1-chloro-4-(2-chloro-1,1,2-trifluoroethyl)sulfonyl-2-nitrobenzene

1-chloro-4-(2-chloro-1,1,2-trifluoroethyl)sulfonyl-2-nitrobenzene (PubChem CID 3667844) has the molecular formula C8H4Cl2F3NO4S and a molecular weight of 338.09 g/mol. Its IUPAC name is 1-chloro-4-(2-chloro-1,1,2-trifluoroethyl)sulfonyl-2-nitrobenzene.

Molecular Properties

Compound Name1-chloro-4-(2-chloro-1,1,2-trifluoroethyl)sulfonyl-2-nitrobenzene
PubChem CID3667844
Molecular FormulaC8H4Cl2F3NO4S
Molecular Weight338.09 g/mol
Exact Mass336.92
IUPAC Name1-chloro-4-(2-chloro-1,1,2-trifluoroethyl)sulfonyl-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)C(F)Cl)ccc1Cl
InChIInChI=1S/C8H4Cl2F3NO4S/c9-5-2-1-4(3-6(5)14(15)16)19(17,18)8(12,13)7(10)11/h1-3,7H
InChIKeyUEOLELDGRNXCJA-UHFFFAOYSA-N
XLogP3.15
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.09
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 1-chloro-4-(2-chloro-1,1,2-trifluoroethyl)sulfonyl-2-nitrobenzene?
The IUPAC name of 1-chloro-4-(2-chloro-1,1,2-trifluoroethyl)sulfonyl-2-nitrobenzene (CID 3667844) is 1-chloro-4-(2-chloro-1,1,2-trifluoroethyl)sulfonyl-2-nitrobenzene.
What is the SMILES notation for 1-chloro-4-(2-chloro-1,1,2-trifluoroethyl)sulfonyl-2-nitrobenzene?
The canonical SMILES for 1-chloro-4-(2-chloro-1,1,2-trifluoroethyl)sulfonyl-2-nitrobenzene is O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)C(F)Cl)ccc1Cl.
What is the InChIKey of 1-chloro-4-(2-chloro-1,1,2-trifluoroethyl)sulfonyl-2-nitrobenzene?
The InChIKey is UEOLELDGRNXCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2F3NO4S/c9-5-2-1-4(3-6(5)14(15)16)19(17,18)8(12,13)7(10)11/h1-3,7H.
What are the key properties of 1-chloro-4-(2-chloro-1,1,2-trifluoroethyl)sulfonyl-2-nitrobenzene?
1-chloro-4-(2-chloro-1,1,2-trifluoroethyl)sulfonyl-2-nitrobenzene has a molecular weight of 338.09 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2-chloro-1,1,2-trifluoroethyl)sulfonyl-2-nitrobenzene is sourced from PubChem (CID 3667844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).