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

C9H7ClF3NO5S — CID 172969662

IUPAC4-ethyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
SMILESCCc1ccc(S(=O)(=O)Cl)c(OC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H7ClF3NO5S/c1-2-5-3-4-6(20(10,17)18)8(7(5)14(15)16)19-9(11,12)13/h3-4H,2H2,1H3
InChIKeyFPQSENMWLXKAGI-UHFFFAOYSA-N
MW333.67 g/mol
LogP2.98
Rot. Bonds4

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

4-ethyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride (PubChem CID 172969662) has the molecular formula C9H7ClF3NO5S and a molecular weight of 333.67 g/mol. Its IUPAC name is 4-ethyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-ethyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
PubChem CID172969662
Molecular FormulaC9H7ClF3NO5S
Molecular Weight333.67 g/mol
Exact Mass332.97
IUPAC Name4-ethyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
SMILESCCc1ccc(S(=O)(=O)Cl)c(OC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H7ClF3NO5S/c1-2-5-3-4-6(20(10,17)18)8(7(5)14(15)16)19-9(11,12)13/h3-4H,2H2,1H3
InChIKeyFPQSENMWLXKAGI-UHFFFAOYSA-N
XLogP2.98
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.67
LogP ≤ 52.98
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-ethyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride?
The IUPAC name of 4-ethyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride (CID 172969662) is 4-ethyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 4-ethyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride?
The canonical SMILES for 4-ethyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride is CCc1ccc(S(=O)(=O)Cl)c(OC(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 4-ethyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride?
The InChIKey is FPQSENMWLXKAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO5S/c1-2-5-3-4-6(20(10,17)18)8(7(5)14(15)16)19-9(11,12)13/h3-4H,2H2,1H3.
What are the key properties of 4-ethyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride?
4-ethyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride has a molecular weight of 333.67 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 172969662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).