5-cyano-2-(2,5-difluorophenoxy)benzenesulfonyl iodide

C13H6F2INO3S — CID 89020213

IUPAC5-cyano-2-(2,5-difluorophenoxy)benzenesulfonyl iodide
SMILESN#Cc1ccc(Oc2cc(F)ccc2F)c(S(=O)(=O)I)c1
InChIInChI=1S/C13H6F2INO3S/c14-9-2-3-10(15)12(6-9)20-11-4-1-8(7-17)5-13(11)21(16,18)19/h1-6H
InChIKeyQSNLMJKZQWOPFM-UHFFFAOYSA-N
MW421.16 g/mol
LogP3.75
Rot. Bonds3

About 5-cyano-2-(2,5-difluorophenoxy)benzenesulfonyl iodide

5-cyano-2-(2,5-difluorophenoxy)benzenesulfonyl iodide (PubChem CID 89020213) has the molecular formula C13H6F2INO3S and a molecular weight of 421.16 g/mol. Its IUPAC name is 5-cyano-2-(2,5-difluorophenoxy)benzenesulfonyl iodide.

Molecular Properties

Compound Name5-cyano-2-(2,5-difluorophenoxy)benzenesulfonyl iodide
PubChem CID89020213
Molecular FormulaC13H6F2INO3S
Molecular Weight421.16 g/mol
Exact Mass420.91
IUPAC Name5-cyano-2-(2,5-difluorophenoxy)benzenesulfonyl iodide
SMILESN#Cc1ccc(Oc2cc(F)ccc2F)c(S(=O)(=O)I)c1
InChIInChI=1S/C13H6F2INO3S/c14-9-2-3-10(15)12(6-9)20-11-4-1-8(7-17)5-13(11)21(16,18)19/h1-6H
InChIKeyQSNLMJKZQWOPFM-UHFFFAOYSA-N
XLogP3.75
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.16
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-(2,5-difluorophenoxy)benzenesulfonyl iodide?
The IUPAC name of 5-cyano-2-(2,5-difluorophenoxy)benzenesulfonyl iodide (CID 89020213) is 5-cyano-2-(2,5-difluorophenoxy)benzenesulfonyl iodide.
What is the SMILES notation for 5-cyano-2-(2,5-difluorophenoxy)benzenesulfonyl iodide?
The canonical SMILES for 5-cyano-2-(2,5-difluorophenoxy)benzenesulfonyl iodide is N#Cc1ccc(Oc2cc(F)ccc2F)c(S(=O)(=O)I)c1.
What is the InChIKey of 5-cyano-2-(2,5-difluorophenoxy)benzenesulfonyl iodide?
The InChIKey is QSNLMJKZQWOPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F2INO3S/c14-9-2-3-10(15)12(6-9)20-11-4-1-8(7-17)5-13(11)21(16,18)19/h1-6H.
What are the key properties of 5-cyano-2-(2,5-difluorophenoxy)benzenesulfonyl iodide?
5-cyano-2-(2,5-difluorophenoxy)benzenesulfonyl iodide has a molecular weight of 421.16 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-(2,5-difluorophenoxy)benzenesulfonyl iodide is sourced from PubChem (CID 89020213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).