4-cyano-2-(difluoromethoxy)-5-iodobenzenesulfonyl chloride

C8H3ClF2INO3S — CID 118811313

IUPAC4-cyano-2-(difluoromethoxy)-5-iodobenzenesulfonyl chloride
SMILESN#Cc1cc(OC(F)F)c(S(=O)(=O)Cl)cc1I
InChIInChI=1S/C8H3ClF2INO3S/c9-17(14,15)7-2-5(12)4(3-13)1-6(7)16-8(10)11/h1-2,8H
InChIKeyRQVSLGXFAZCHPP-UHFFFAOYSA-N
MW393.54 g/mol
LogP2.69
Rot. Bonds3

About 4-cyano-2-(difluoromethoxy)-5-iodobenzenesulfonyl chloride

4-cyano-2-(difluoromethoxy)-5-iodobenzenesulfonyl chloride (PubChem CID 118811313) has the molecular formula C8H3ClF2INO3S and a molecular weight of 393.54 g/mol. Its IUPAC name is 4-cyano-2-(difluoromethoxy)-5-iodobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-cyano-2-(difluoromethoxy)-5-iodobenzenesulfonyl chloride
PubChem CID118811313
Molecular FormulaC8H3ClF2INO3S
Molecular Weight393.54 g/mol
Exact Mass392.85
IUPAC Name4-cyano-2-(difluoromethoxy)-5-iodobenzenesulfonyl chloride
SMILESN#Cc1cc(OC(F)F)c(S(=O)(=O)Cl)cc1I
InChIInChI=1S/C8H3ClF2INO3S/c9-17(14,15)7-2-5(12)4(3-13)1-6(7)16-8(10)11/h1-2,8H
InChIKeyRQVSLGXFAZCHPP-UHFFFAOYSA-N
XLogP2.69
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-cyano-2-(difluoromethoxy)-5-iodobenzenesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-(difluoromethoxy)-5-iodobenzenesulfonyl chloride?
The IUPAC name of 4-cyano-2-(difluoromethoxy)-5-iodobenzenesulfonyl chloride (CID 118811313) is 4-cyano-2-(difluoromethoxy)-5-iodobenzenesulfonyl chloride.
What is the SMILES notation for 4-cyano-2-(difluoromethoxy)-5-iodobenzenesulfonyl chloride?
The canonical SMILES for 4-cyano-2-(difluoromethoxy)-5-iodobenzenesulfonyl chloride is N#Cc1cc(OC(F)F)c(S(=O)(=O)Cl)cc1I.
What is the InChIKey of 4-cyano-2-(difluoromethoxy)-5-iodobenzenesulfonyl chloride?
The InChIKey is RQVSLGXFAZCHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF2INO3S/c9-17(14,15)7-2-5(12)4(3-13)1-6(7)16-8(10)11/h1-2,8H.
What are the key properties of 4-cyano-2-(difluoromethoxy)-5-iodobenzenesulfonyl chloride?
4-cyano-2-(difluoromethoxy)-5-iodobenzenesulfonyl chloride has a molecular weight of 393.54 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-(difluoromethoxy)-5-iodobenzenesulfonyl chloride is sourced from PubChem (CID 118811313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).