4-chloro-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride

C7H2Cl2F3NO5S — CID 172969613

IUPAC4-chloro-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
SMILESO=[N+]([O-])c1c(Cl)ccc(S(=O)(=O)Cl)c1OC(F)(F)F
InChIInChI=1S/C7H2Cl2F3NO5S/c8-3-1-2-4(19(9,16)17)6(5(3)13(14)15)18-7(10,11)12/h1-2H
InChIKeyLCEBUMCGFDRQBZ-UHFFFAOYSA-N
MW340.06 g/mol
LogP3.07
Rot. Bonds3

About 4-chloro-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride

4-chloro-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride (PubChem CID 172969613) has the molecular formula C7H2Cl2F3NO5S and a molecular weight of 340.06 g/mol. Its IUPAC name is 4-chloro-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-chloro-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
PubChem CID172969613
Molecular FormulaC7H2Cl2F3NO5S
Molecular Weight340.06 g/mol
Exact Mass338.90
IUPAC Name4-chloro-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
SMILESO=[N+]([O-])c1c(Cl)ccc(S(=O)(=O)Cl)c1OC(F)(F)F
InChIInChI=1S/C7H2Cl2F3NO5S/c8-3-1-2-4(19(9,16)17)6(5(3)13(14)15)18-7(10,11)12/h1-2H
InChIKeyLCEBUMCGFDRQBZ-UHFFFAOYSA-N
XLogP3.07
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.06
LogP ≤ 53.07
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 4-chloro-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride?
The IUPAC name of 4-chloro-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride (CID 172969613) is 4-chloro-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 4-chloro-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride?
The canonical SMILES for 4-chloro-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride is O=[N+]([O-])c1c(Cl)ccc(S(=O)(=O)Cl)c1OC(F)(F)F.
What is the InChIKey of 4-chloro-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride?
The InChIKey is LCEBUMCGFDRQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Cl2F3NO5S/c8-3-1-2-4(19(9,16)17)6(5(3)13(14)15)18-7(10,11)12/h1-2H.
What are the key properties of 4-chloro-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride?
4-chloro-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride has a molecular weight of 340.06 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 172969613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).