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

C9H7ClF3NO5S — CID 172969088

IUPAC2-ethoxy-3-nitro-5-(trifluoromethyl)benzenesulfonyl chloride
SMILESCCOc1c([N+](=O)[O-])cc(C(F)(F)F)cc1S(=O)(=O)Cl
InChIInChI=1S/C9H7ClF3NO5S/c1-2-19-8-6(14(15)16)3-5(9(11,12)13)4-7(8)20(10,17)18/h3-4H,2H2,1H3
InChIKeyABNYQDFFPMMRQN-UHFFFAOYSA-N
MW333.67 g/mol
LogP2.94
Rot. Bonds4

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

2-ethoxy-3-nitro-5-(trifluoromethyl)benzenesulfonyl chloride (PubChem CID 172969088) has the molecular formula C9H7ClF3NO5S and a molecular weight of 333.67 g/mol. Its IUPAC name is 2-ethoxy-3-nitro-5-(trifluoromethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-ethoxy-3-nitro-5-(trifluoromethyl)benzenesulfonyl chloride
PubChem CID172969088
Molecular FormulaC9H7ClF3NO5S
Molecular Weight333.67 g/mol
Exact Mass332.97
IUPAC Name2-ethoxy-3-nitro-5-(trifluoromethyl)benzenesulfonyl chloride
SMILESCCOc1c([N+](=O)[O-])cc(C(F)(F)F)cc1S(=O)(=O)Cl
InChIInChI=1S/C9H7ClF3NO5S/c1-2-19-8-6(14(15)16)3-5(9(11,12)13)4-7(8)20(10,17)18/h3-4H,2H2,1H3
InChIKeyABNYQDFFPMMRQN-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
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 2-ethoxy-3-nitro-5-(trifluoromethyl)benzenesulfonyl chloride?
The IUPAC name of 2-ethoxy-3-nitro-5-(trifluoromethyl)benzenesulfonyl chloride (CID 172969088) is 2-ethoxy-3-nitro-5-(trifluoromethyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-ethoxy-3-nitro-5-(trifluoromethyl)benzenesulfonyl chloride?
The canonical SMILES for 2-ethoxy-3-nitro-5-(trifluoromethyl)benzenesulfonyl chloride is CCOc1c([N+](=O)[O-])cc(C(F)(F)F)cc1S(=O)(=O)Cl.
What is the InChIKey of 2-ethoxy-3-nitro-5-(trifluoromethyl)benzenesulfonyl chloride?
The InChIKey is ABNYQDFFPMMRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO5S/c1-2-19-8-6(14(15)16)3-5(9(11,12)13)4-7(8)20(10,17)18/h3-4H,2H2,1H3.
What are the key properties of 2-ethoxy-3-nitro-5-(trifluoromethyl)benzenesulfonyl chloride?
2-ethoxy-3-nitro-5-(trifluoromethyl)benzenesulfonyl chloride has a molecular weight of 333.67 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-nitro-5-(trifluoromethyl)benzenesulfonyl chloride is sourced from PubChem (CID 172969088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).