3-chloro-4-(iodomethyl)benzenesulfonyl chloride

C7H5Cl2IO2S — CID 89334301

IUPAC3-chloro-4-(iodomethyl)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(CI)c(Cl)c1
InChIInChI=1S/C7H5Cl2IO2S/c8-7-3-6(13(9,11)12)2-1-5(7)4-10/h1-3H,4H2
InChIKeyDFMUQMIKBCMYJB-UHFFFAOYSA-N
MW350.99 g/mol
LogP3.20
Rot. Bonds2

About 3-chloro-4-(iodomethyl)benzenesulfonyl chloride

3-chloro-4-(iodomethyl)benzenesulfonyl chloride (PubChem CID 89334301) has the molecular formula C7H5Cl2IO2S and a molecular weight of 350.99 g/mol. Its IUPAC name is 3-chloro-4-(iodomethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-4-(iodomethyl)benzenesulfonyl chloride
PubChem CID89334301
Molecular FormulaC7H5Cl2IO2S
Molecular Weight350.99 g/mol
Exact Mass349.84
IUPAC Name3-chloro-4-(iodomethyl)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(CI)c(Cl)c1
InChIInChI=1S/C7H5Cl2IO2S/c8-7-3-6(13(9,11)12)2-1-5(7)4-10/h1-3H,4H2
InChIKeyDFMUQMIKBCMYJB-UHFFFAOYSA-N
XLogP3.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.99
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-4-(iodomethyl)benzenesulfonyl 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 3-chloro-4-(iodomethyl)benzenesulfonyl chloride?
The IUPAC name of 3-chloro-4-(iodomethyl)benzenesulfonyl chloride (CID 89334301) is 3-chloro-4-(iodomethyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-4-(iodomethyl)benzenesulfonyl chloride?
The canonical SMILES for 3-chloro-4-(iodomethyl)benzenesulfonyl chloride is O=S(=O)(Cl)c1ccc(CI)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(iodomethyl)benzenesulfonyl chloride?
The InChIKey is DFMUQMIKBCMYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2IO2S/c8-7-3-6(13(9,11)12)2-1-5(7)4-10/h1-3H,4H2.
What are the key properties of 3-chloro-4-(iodomethyl)benzenesulfonyl chloride?
3-chloro-4-(iodomethyl)benzenesulfonyl chloride has a molecular weight of 350.99 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(iodomethyl)benzenesulfonyl chloride is sourced from PubChem (CID 89334301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).