2-(cyanomethyl)benzenesulfonyl chloride

C8H6ClNO2S — CID 12593131

IUPAC2-(cyanomethyl)benzenesulfonyl chloride
SMILESN#CCc1ccccc1S(=O)(=O)Cl
InChIInChI=1S/C8H6ClNO2S/c9-13(11,12)8-4-2-1-3-7(8)5-6-10/h1-4H,5H2
InChIKeyCFBPIKYUENXQHC-UHFFFAOYSA-N
MW215.66 g/mol
LogP1.68
Rot. Bonds2

About 2-(cyanomethyl)benzenesulfonyl chloride

2-(cyanomethyl)benzenesulfonyl chloride (PubChem CID 12593131) has the molecular formula C8H6ClNO2S and a molecular weight of 215.66 g/mol. Its IUPAC name is 2-(cyanomethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-(cyanomethyl)benzenesulfonyl chloride
PubChem CID12593131
Molecular FormulaC8H6ClNO2S
Molecular Weight215.66 g/mol
Exact Mass214.98
IUPAC Name2-(cyanomethyl)benzenesulfonyl chloride
SMILESN#CCc1ccccc1S(=O)(=O)Cl
InChIInChI=1S/C8H6ClNO2S/c9-13(11,12)8-4-2-1-3-7(8)5-6-10/h1-4H,5H2
InChIKeyCFBPIKYUENXQHC-UHFFFAOYSA-N
XLogP1.68
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.66
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)benzenesulfonyl chloride?
The IUPAC name of 2-(cyanomethyl)benzenesulfonyl chloride (CID 12593131) is 2-(cyanomethyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-(cyanomethyl)benzenesulfonyl chloride?
The canonical SMILES for 2-(cyanomethyl)benzenesulfonyl chloride is N#CCc1ccccc1S(=O)(=O)Cl.
What is the InChIKey of 2-(cyanomethyl)benzenesulfonyl chloride?
The InChIKey is CFBPIKYUENXQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO2S/c9-13(11,12)8-4-2-1-3-7(8)5-6-10/h1-4H,5H2.
What are the key properties of 2-(cyanomethyl)benzenesulfonyl chloride?
2-(cyanomethyl)benzenesulfonyl chloride has a molecular weight of 215.66 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)benzenesulfonyl chloride is sourced from PubChem (CID 12593131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).