3-nitro-2-(trifluoromethoxy)-5-(trifluoromethyl)benzenesulfonyl chloride

C8H2ClF6NO5S — CID 172969434

IUPAC3-nitro-2-(trifluoromethoxy)-5-(trifluoromethyl)benzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc(S(=O)(=O)Cl)c1OC(F)(F)F
InChIInChI=1S/C8H2ClF6NO5S/c9-22(19,20)5-2-3(7(10,11)12)1-4(16(17)18)6(5)21-8(13,14)15/h1-2H
InChIKeySBCWZLAUTKOUMY-UHFFFAOYSA-N
MW373.61 g/mol
LogP3.44
Rot. Bonds3

About 3-nitro-2-(trifluoromethoxy)-5-(trifluoromethyl)benzenesulfonyl chloride

3-nitro-2-(trifluoromethoxy)-5-(trifluoromethyl)benzenesulfonyl chloride (PubChem CID 172969434) has the molecular formula C8H2ClF6NO5S and a molecular weight of 373.61 g/mol. Its IUPAC name is 3-nitro-2-(trifluoromethoxy)-5-(trifluoromethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-nitro-2-(trifluoromethoxy)-5-(trifluoromethyl)benzenesulfonyl chloride
PubChem CID172969434
Molecular FormulaC8H2ClF6NO5S
Molecular Weight373.61 g/mol
Exact Mass372.92
IUPAC Name3-nitro-2-(trifluoromethoxy)-5-(trifluoromethyl)benzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc(S(=O)(=O)Cl)c1OC(F)(F)F
InChIInChI=1S/C8H2ClF6NO5S/c9-22(19,20)5-2-3(7(10,11)12)1-4(16(17)18)6(5)21-8(13,14)15/h1-2H
InChIKeySBCWZLAUTKOUMY-UHFFFAOYSA-N
XLogP3.44
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.61
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-nitro-2-(trifluoromethoxy)-5-(trifluoromethyl)benzenesulfonyl chloride?
The IUPAC name of 3-nitro-2-(trifluoromethoxy)-5-(trifluoromethyl)benzenesulfonyl chloride (CID 172969434) is 3-nitro-2-(trifluoromethoxy)-5-(trifluoromethyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-nitro-2-(trifluoromethoxy)-5-(trifluoromethyl)benzenesulfonyl chloride?
The canonical SMILES for 3-nitro-2-(trifluoromethoxy)-5-(trifluoromethyl)benzenesulfonyl chloride is O=[N+]([O-])c1cc(C(F)(F)F)cc(S(=O)(=O)Cl)c1OC(F)(F)F.
What is the InChIKey of 3-nitro-2-(trifluoromethoxy)-5-(trifluoromethyl)benzenesulfonyl chloride?
The InChIKey is SBCWZLAUTKOUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2ClF6NO5S/c9-22(19,20)5-2-3(7(10,11)12)1-4(16(17)18)6(5)21-8(13,14)15/h1-2H.
What are the key properties of 3-nitro-2-(trifluoromethoxy)-5-(trifluoromethyl)benzenesulfonyl chloride?
3-nitro-2-(trifluoromethoxy)-5-(trifluoromethyl)benzenesulfonyl chloride has a molecular weight of 373.61 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-(trifluoromethoxy)-5-(trifluoromethyl)benzenesulfonyl chloride is sourced from PubChem (CID 172969434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).