4-ethoxy-2-fluoro-3-nitrobenzenesulfonyl chloride

C8H7ClFNO5S — CID 172969626

IUPAC4-ethoxy-2-fluoro-3-nitrobenzenesulfonyl chloride
SMILESCCOc1ccc(S(=O)(=O)Cl)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H7ClFNO5S/c1-2-16-5-3-4-6(17(9,14)15)7(10)8(5)11(12)13/h3-4H,2H2,1H3
InChIKeyKRISOKIVVGFHAY-UHFFFAOYSA-N
MW283.66 g/mol
LogP2.06
Rot. Bonds4

About 4-ethoxy-2-fluoro-3-nitrobenzenesulfonyl chloride

4-ethoxy-2-fluoro-3-nitrobenzenesulfonyl chloride (PubChem CID 172969626) has the molecular formula C8H7ClFNO5S and a molecular weight of 283.66 g/mol. Its IUPAC name is 4-ethoxy-2-fluoro-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-ethoxy-2-fluoro-3-nitrobenzenesulfonyl chloride
PubChem CID172969626
Molecular FormulaC8H7ClFNO5S
Molecular Weight283.66 g/mol
Exact Mass282.97
IUPAC Name4-ethoxy-2-fluoro-3-nitrobenzenesulfonyl chloride
SMILESCCOc1ccc(S(=O)(=O)Cl)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H7ClFNO5S/c1-2-16-5-3-4-6(17(9,14)15)7(10)8(5)11(12)13/h3-4H,2H2,1H3
InChIKeyKRISOKIVVGFHAY-UHFFFAOYSA-N
XLogP2.06
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.66
LogP ≤ 52.06
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-ethoxy-2-fluoro-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 4-ethoxy-2-fluoro-3-nitrobenzenesulfonyl chloride (CID 172969626) is 4-ethoxy-2-fluoro-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 4-ethoxy-2-fluoro-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 4-ethoxy-2-fluoro-3-nitrobenzenesulfonyl chloride is CCOc1ccc(S(=O)(=O)Cl)c(F)c1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-2-fluoro-3-nitrobenzenesulfonyl chloride?
The InChIKey is KRISOKIVVGFHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClFNO5S/c1-2-16-5-3-4-6(17(9,14)15)7(10)8(5)11(12)13/h3-4H,2H2,1H3.
What are the key properties of 4-ethoxy-2-fluoro-3-nitrobenzenesulfonyl chloride?
4-ethoxy-2-fluoro-3-nitrobenzenesulfonyl chloride has a molecular weight of 283.66 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-fluoro-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172969626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).