3-chloro-5-(chloromethyl)benzenesulfonamide

C7H7Cl2NO2S — CID 91647653

IUPAC3-chloro-5-(chloromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1cc(Cl)cc(CCl)c1
InChIInChI=1S/C7H7Cl2NO2S/c8-4-5-1-6(9)3-7(2-5)13(10,11)12/h1-3H,4H2,(H2,10,11,12)
InChIKeyYRKXZVFOQWWYLJ-UHFFFAOYSA-N
MW240.11 g/mol
LogP1.73
Rot. Bonds2

About 3-chloro-5-(chloromethyl)benzenesulfonamide

3-chloro-5-(chloromethyl)benzenesulfonamide (PubChem CID 91647653) has the molecular formula C7H7Cl2NO2S and a molecular weight of 240.11 g/mol. Its IUPAC name is 3-chloro-5-(chloromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-5-(chloromethyl)benzenesulfonamide
PubChem CID91647653
Molecular FormulaC7H7Cl2NO2S
Molecular Weight240.11 g/mol
Exact Mass238.96
IUPAC Name3-chloro-5-(chloromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1cc(Cl)cc(CCl)c1
InChIInChI=1S/C7H7Cl2NO2S/c8-4-5-1-6(9)3-7(2-5)13(10,11)12/h1-3H,4H2,(H2,10,11,12)
InChIKeyYRKXZVFOQWWYLJ-UHFFFAOYSA-N
XLogP1.73
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.11
LogP ≤ 51.73
H-Bond Donors ≤ 51
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 3-chloro-5-(chloromethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-5-(chloromethyl)benzenesulfonamide (CID 91647653) is 3-chloro-5-(chloromethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-5-(chloromethyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-5-(chloromethyl)benzenesulfonamide is NS(=O)(=O)c1cc(Cl)cc(CCl)c1.
What is the InChIKey of 3-chloro-5-(chloromethyl)benzenesulfonamide?
The InChIKey is YRKXZVFOQWWYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl2NO2S/c8-4-5-1-6(9)3-7(2-5)13(10,11)12/h1-3H,4H2,(H2,10,11,12).
What are the key properties of 3-chloro-5-(chloromethyl)benzenesulfonamide?
3-chloro-5-(chloromethyl)benzenesulfonamide has a molecular weight of 240.11 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(chloromethyl)benzenesulfonamide is sourced from PubChem (CID 91647653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).