4-(chloromethyl)-2-fluorobenzenesulfonyl fluoride

C7H5ClF2O2S — CID 165465640

IUPAC4-(chloromethyl)-2-fluorobenzenesulfonyl fluoride
SMILESO=S(=O)(F)c1ccc(CCl)cc1F
InChIInChI=1S/C7H5ClF2O2S/c8-4-5-1-2-7(6(9)3-5)13(10,11)12/h1-3H,4H2
InChIKeyPBQXTURZEMJPHY-UHFFFAOYSA-N
MW226.63 g/mol
LogP2.22
Rot. Bonds2

About 4-(chloromethyl)-2-fluorobenzenesulfonyl fluoride

4-(chloromethyl)-2-fluorobenzenesulfonyl fluoride (PubChem CID 165465640) has the molecular formula C7H5ClF2O2S and a molecular weight of 226.63 g/mol. Its IUPAC name is 4-(chloromethyl)-2-fluorobenzenesulfonyl fluoride.

Molecular Properties

Compound Name4-(chloromethyl)-2-fluorobenzenesulfonyl fluoride
PubChem CID165465640
Molecular FormulaC7H5ClF2O2S
Molecular Weight226.63 g/mol
Exact Mass225.97
IUPAC Name4-(chloromethyl)-2-fluorobenzenesulfonyl fluoride
SMILESO=S(=O)(F)c1ccc(CCl)cc1F
InChIInChI=1S/C7H5ClF2O2S/c8-4-5-1-2-7(6(9)3-5)13(10,11)12/h1-3H,4H2
InChIKeyPBQXTURZEMJPHY-UHFFFAOYSA-N
XLogP2.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.63
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-fluorobenzenesulfonyl fluoride?
The IUPAC name of 4-(chloromethyl)-2-fluorobenzenesulfonyl fluoride (CID 165465640) is 4-(chloromethyl)-2-fluorobenzenesulfonyl fluoride.
What is the SMILES notation for 4-(chloromethyl)-2-fluorobenzenesulfonyl fluoride?
The canonical SMILES for 4-(chloromethyl)-2-fluorobenzenesulfonyl fluoride is O=S(=O)(F)c1ccc(CCl)cc1F.
What is the InChIKey of 4-(chloromethyl)-2-fluorobenzenesulfonyl fluoride?
The InChIKey is PBQXTURZEMJPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF2O2S/c8-4-5-1-2-7(6(9)3-5)13(10,11)12/h1-3H,4H2.
What are the key properties of 4-(chloromethyl)-2-fluorobenzenesulfonyl fluoride?
4-(chloromethyl)-2-fluorobenzenesulfonyl fluoride has a molecular weight of 226.63 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-fluorobenzenesulfonyl fluoride is sourced from PubChem (CID 165465640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).