2-(3-ethylsulfonylpropoxy)-5-fluorobenzenesulfonyl chloride

C11H14ClFO5S2 — CID 65094135

IUPAC2-(3-ethylsulfonylpropoxy)-5-fluorobenzenesulfonyl chloride
SMILESCCS(=O)(=O)CCCOc1ccc(F)cc1S(=O)(=O)Cl
InChIInChI=1S/C11H14ClFO5S2/c1-2-19(14,15)7-3-6-18-10-5-4-9(13)8-11(10)20(12,16)17/h4-5,8H,2-3,6-7H2,1H3
InChIKeyHQFIHJGDBQNKQC-UHFFFAOYSA-N
MW344.81 g/mol
LogP1.96
Rot. Bonds7

About 2-(3-ethylsulfonylpropoxy)-5-fluorobenzenesulfonyl chloride

2-(3-ethylsulfonylpropoxy)-5-fluorobenzenesulfonyl chloride (PubChem CID 65094135) has the molecular formula C11H14ClFO5S2 and a molecular weight of 344.81 g/mol. Its IUPAC name is 2-(3-ethylsulfonylpropoxy)-5-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-(3-ethylsulfonylpropoxy)-5-fluorobenzenesulfonyl chloride
PubChem CID65094135
Molecular FormulaC11H14ClFO5S2
Molecular Weight344.81 g/mol
Exact Mass344.00
IUPAC Name2-(3-ethylsulfonylpropoxy)-5-fluorobenzenesulfonyl chloride
SMILESCCS(=O)(=O)CCCOc1ccc(F)cc1S(=O)(=O)Cl
InChIInChI=1S/C11H14ClFO5S2/c1-2-19(14,15)7-3-6-18-10-5-4-9(13)8-11(10)20(12,16)17/h4-5,8H,2-3,6-7H2,1H3
InChIKeyHQFIHJGDBQNKQC-UHFFFAOYSA-N
XLogP1.96
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonylpropoxy)-5-fluorobenzenesulfonyl chloride?
The IUPAC name of 2-(3-ethylsulfonylpropoxy)-5-fluorobenzenesulfonyl chloride (CID 65094135) is 2-(3-ethylsulfonylpropoxy)-5-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 2-(3-ethylsulfonylpropoxy)-5-fluorobenzenesulfonyl chloride?
The canonical SMILES for 2-(3-ethylsulfonylpropoxy)-5-fluorobenzenesulfonyl chloride is CCS(=O)(=O)CCCOc1ccc(F)cc1S(=O)(=O)Cl.
What is the InChIKey of 2-(3-ethylsulfonylpropoxy)-5-fluorobenzenesulfonyl chloride?
The InChIKey is HQFIHJGDBQNKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFO5S2/c1-2-19(14,15)7-3-6-18-10-5-4-9(13)8-11(10)20(12,16)17/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 2-(3-ethylsulfonylpropoxy)-5-fluorobenzenesulfonyl chloride?
2-(3-ethylsulfonylpropoxy)-5-fluorobenzenesulfonyl chloride has a molecular weight of 344.81 g/mol, XLogP of 1.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonylpropoxy)-5-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 65094135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).