2-chloro-4-(chloromethyl)-3-cyanobenzenesulfonyl chloride

C8H4Cl3NO2S — CID 131523717

IUPAC2-chloro-4-(chloromethyl)-3-cyanobenzenesulfonyl chloride
SMILESN#Cc1c(CCl)ccc(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C8H4Cl3NO2S/c9-3-5-1-2-7(15(11,13)14)8(10)6(5)4-12/h1-2H,3H2
InChIKeyHRTKOWAYYUYNCL-UHFFFAOYSA-N
MW284.55 g/mol
LogP2.88
Rot. Bonds2

About 2-chloro-4-(chloromethyl)-3-cyanobenzenesulfonyl chloride

2-chloro-4-(chloromethyl)-3-cyanobenzenesulfonyl chloride (PubChem CID 131523717) has the molecular formula C8H4Cl3NO2S and a molecular weight of 284.55 g/mol. Its IUPAC name is 2-chloro-4-(chloromethyl)-3-cyanobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-chloro-4-(chloromethyl)-3-cyanobenzenesulfonyl chloride
PubChem CID131523717
Molecular FormulaC8H4Cl3NO2S
Molecular Weight284.55 g/mol
Exact Mass282.90
IUPAC Name2-chloro-4-(chloromethyl)-3-cyanobenzenesulfonyl chloride
SMILESN#Cc1c(CCl)ccc(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C8H4Cl3NO2S/c9-3-5-1-2-7(15(11,13)14)8(10)6(5)4-12/h1-2H,3H2
InChIKeyHRTKOWAYYUYNCL-UHFFFAOYSA-N
XLogP2.88
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.55
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-6-(chloromethyl)-2-cyanobenzenesulfonyl chloride
CID 131523688
2-cyano-4-ethyl-3-hydroxybenzenesulfonyl chloride
CID 131619507
3-(chloromethyl)-2-cyano-6-(difluoromethoxy)benzenesulfonyl chloride
CID 131383512
2-bromo-4-(bromomethyl)-3-cyanobenzenesulfonyl chloride
CID 131530939
3-(bromomethyl)-2-cyano-4-ethylbenzenesulfonyl chloride
CID 131466813
5-chloro-2-cyano-3-ethylbenzenesulfonyl chloride
CID 131607001
3-cyano-2-(difluoromethoxy)-4-ethylbenzenesulfonyl chloride
CID 131302281
4-(aminomethyl)-3-cyano-2-(trifluoromethyl)benzenesulfonyl chloride
CID 118806215
4-(aminomethyl)-3-cyano-2-nitrobenzenesulfonyl chloride
CID 118828721
3-(chloromethyl)-2-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 134626462
4-(chloromethyl)-5-cyano-2-hydroxybenzenesulfonyl chloride
CID 131532658
5-(chloromethyl)-2-cyano-4-sulfanylbenzenesulfonyl chloride
CID 131416293

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(chloromethyl)-3-cyanobenzenesulfonyl chloride?
The IUPAC name of 2-chloro-4-(chloromethyl)-3-cyanobenzenesulfonyl chloride (CID 131523717) is 2-chloro-4-(chloromethyl)-3-cyanobenzenesulfonyl chloride.
What is the SMILES notation for 2-chloro-4-(chloromethyl)-3-cyanobenzenesulfonyl chloride?
The canonical SMILES for 2-chloro-4-(chloromethyl)-3-cyanobenzenesulfonyl chloride is N#Cc1c(CCl)ccc(S(=O)(=O)Cl)c1Cl.
What is the InChIKey of 2-chloro-4-(chloromethyl)-3-cyanobenzenesulfonyl chloride?
The InChIKey is HRTKOWAYYUYNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl3NO2S/c9-3-5-1-2-7(15(11,13)14)8(10)6(5)4-12/h1-2H,3H2.
What are the key properties of 2-chloro-4-(chloromethyl)-3-cyanobenzenesulfonyl chloride?
2-chloro-4-(chloromethyl)-3-cyanobenzenesulfonyl chloride has a molecular weight of 284.55 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(chloromethyl)-3-cyanobenzenesulfonyl chloride is sourced from PubChem (CID 131523717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).