3-chloro-6-(chloromethyl)-2-cyanobenzenesulfonyl chloride

C8H4Cl3NO2S — CID 131523688

IUPAC3-chloro-6-(chloromethyl)-2-cyanobenzenesulfonyl chloride
SMILESN#Cc1c(Cl)ccc(CCl)c1S(=O)(=O)Cl
InChIInChI=1S/C8H4Cl3NO2S/c9-3-5-1-2-7(10)6(4-12)8(5)15(11,13)14/h1-2H,3H2
InChIKeyMZVCBJLDILCJDE-UHFFFAOYSA-N
MW284.55 g/mol
LogP2.88
Rot. Bonds2

About 3-chloro-6-(chloromethyl)-2-cyanobenzenesulfonyl chloride

3-chloro-6-(chloromethyl)-2-cyanobenzenesulfonyl chloride (PubChem CID 131523688) has the molecular formula C8H4Cl3NO2S and a molecular weight of 284.55 g/mol. Its IUPAC name is 3-chloro-6-(chloromethyl)-2-cyanobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-6-(chloromethyl)-2-cyanobenzenesulfonyl chloride
PubChem CID131523688
Molecular FormulaC8H4Cl3NO2S
Molecular Weight284.55 g/mol
Exact Mass282.90
IUPAC Name3-chloro-6-(chloromethyl)-2-cyanobenzenesulfonyl chloride
SMILESN#Cc1c(Cl)ccc(CCl)c1S(=O)(=O)Cl
InChIInChI=1S/C8H4Cl3NO2S/c9-3-5-1-2-7(10)6(4-12)8(5)15(11,13)14/h1-2H,3H2
InChIKeyMZVCBJLDILCJDE-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

2-chloro-4-(chloromethyl)-3-cyanobenzenesulfonyl chloride
CID 131523717
3-chloro-6-(chloromethyl)-2-cyanobenzoic acid
CID 130848171
3-(chloromethyl)-2-cyano-6-(difluoromethoxy)benzenesulfonyl chloride
CID 131383512
2-cyano-3-ethyl-6-methylbenzenesulfonyl chloride
CID 131371747
6-chloro-2-cyano-3-nitrobenzenesulfonyl chloride
CID 131489420
2-cyano-3-(hydroxymethyl)-6-methylbenzenesulfonyl chloride
CID 131599578
2-cyano-3-ethyl-6-formylbenzenesulfonyl chloride
CID 131610534
2-(chloromethyl)-6-cyano-3-ethylbenzenesulfonyl chloride
CID 131604242
2,3-dichloro-6-cyanobenzenesulfonyl chloride
CID 130785388
(2,4-dichloro-3-cyanophenyl)methanesulfinate
CID 174793494
methyl 2-[4-chloro-2-(chloromethyl)-3-cyanophenyl]acetate
CID 131608915
6-chloro-3-cyano-2-fluorobenzenesulfonyl chloride
CID 131057721

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(chloromethyl)-2-cyanobenzenesulfonyl chloride?
The IUPAC name of 3-chloro-6-(chloromethyl)-2-cyanobenzenesulfonyl chloride (CID 131523688) is 3-chloro-6-(chloromethyl)-2-cyanobenzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-6-(chloromethyl)-2-cyanobenzenesulfonyl chloride?
The canonical SMILES for 3-chloro-6-(chloromethyl)-2-cyanobenzenesulfonyl chloride is N#Cc1c(Cl)ccc(CCl)c1S(=O)(=O)Cl.
What is the InChIKey of 3-chloro-6-(chloromethyl)-2-cyanobenzenesulfonyl chloride?
The InChIKey is MZVCBJLDILCJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl3NO2S/c9-3-5-1-2-7(10)6(4-12)8(5)15(11,13)14/h1-2H,3H2.
What are the key properties of 3-chloro-6-(chloromethyl)-2-cyanobenzenesulfonyl chloride?
3-chloro-6-(chloromethyl)-2-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 3-chloro-6-(chloromethyl)-2-cyanobenzenesulfonyl chloride is sourced from PubChem (CID 131523688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).