5-(difluoromethyl)-2-ethoxy-3-nitrobenzenesulfonyl chloride

C9H8ClF2NO5S — CID 172969734

IUPAC5-(difluoromethyl)-2-ethoxy-3-nitrobenzenesulfonyl chloride
SMILESCCOc1c([N+](=O)[O-])cc(C(F)F)cc1S(=O)(=O)Cl
InChIInChI=1S/C9H8ClF2NO5S/c1-2-18-8-6(13(14)15)3-5(9(11)12)4-7(8)19(10,16)17/h3-4,9H,2H2,1H3
InChIKeyQGZYYXZQWHYEBG-UHFFFAOYSA-N
MW315.68 g/mol
LogP2.86
Rot. Bonds5

About 5-(difluoromethyl)-2-ethoxy-3-nitrobenzenesulfonyl chloride

5-(difluoromethyl)-2-ethoxy-3-nitrobenzenesulfonyl chloride (PubChem CID 172969734) has the molecular formula C9H8ClF2NO5S and a molecular weight of 315.68 g/mol. Its IUPAC name is 5-(difluoromethyl)-2-ethoxy-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name5-(difluoromethyl)-2-ethoxy-3-nitrobenzenesulfonyl chloride
PubChem CID172969734
Molecular FormulaC9H8ClF2NO5S
Molecular Weight315.68 g/mol
Exact Mass314.98
IUPAC Name5-(difluoromethyl)-2-ethoxy-3-nitrobenzenesulfonyl chloride
SMILESCCOc1c([N+](=O)[O-])cc(C(F)F)cc1S(=O)(=O)Cl
InChIInChI=1S/C9H8ClF2NO5S/c1-2-18-8-6(13(14)15)3-5(9(11)12)4-7(8)19(10,16)17/h3-4,9H,2H2,1H3
InChIKeyQGZYYXZQWHYEBG-UHFFFAOYSA-N
XLogP2.86
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.68
LogP ≤ 52.86
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 5-(difluoromethyl)-2-ethoxy-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 5-(difluoromethyl)-2-ethoxy-3-nitrobenzenesulfonyl chloride (CID 172969734) is 5-(difluoromethyl)-2-ethoxy-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 5-(difluoromethyl)-2-ethoxy-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 5-(difluoromethyl)-2-ethoxy-3-nitrobenzenesulfonyl chloride is CCOc1c([N+](=O)[O-])cc(C(F)F)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-(difluoromethyl)-2-ethoxy-3-nitrobenzenesulfonyl chloride?
The InChIKey is QGZYYXZQWHYEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2NO5S/c1-2-18-8-6(13(14)15)3-5(9(11)12)4-7(8)19(10,16)17/h3-4,9H,2H2,1H3.
What are the key properties of 5-(difluoromethyl)-2-ethoxy-3-nitrobenzenesulfonyl chloride?
5-(difluoromethyl)-2-ethoxy-3-nitrobenzenesulfonyl chloride has a molecular weight of 315.68 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-2-ethoxy-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172969734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).