2-cyano-3-methylbenzenesulfonyl chloride

C8H6ClNO2S — CID 50901558

IUPAC2-cyano-3-methylbenzenesulfonyl chloride
SMILESCc1cccc(S(=O)(=O)Cl)c1C#N
InChIInChI=1S/C8H6ClNO2S/c1-6-3-2-4-8(7(6)5-10)13(9,11)12/h2-4H,1H3
InChIKeyXAZPRNGSYCSCHD-UHFFFAOYSA-N
MW215.66 g/mol
LogP1.79
Rot. Bonds1

About 2-cyano-3-methylbenzenesulfonyl chloride

2-cyano-3-methylbenzenesulfonyl chloride (PubChem CID 50901558) has the molecular formula C8H6ClNO2S and a molecular weight of 215.66 g/mol. Its IUPAC name is 2-cyano-3-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name2-cyano-3-methylbenzenesulfonyl chloride
PubChem CID50901558
Molecular FormulaC8H6ClNO2S
Molecular Weight215.66 g/mol
Exact Mass214.98
IUPAC Name2-cyano-3-methylbenzenesulfonyl chloride
SMILESCc1cccc(S(=O)(=O)Cl)c1C#N
InChIInChI=1S/C8H6ClNO2S/c1-6-3-2-4-8(7(6)5-10)13(9,11)12/h2-4H,1H3
InChIKeyXAZPRNGSYCSCHD-UHFFFAOYSA-N
XLogP1.79
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.66
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-methylbenzenesulfonyl chloride?
The IUPAC name of 2-cyano-3-methylbenzenesulfonyl chloride (CID 50901558) is 2-cyano-3-methylbenzenesulfonyl chloride.
What is the SMILES notation for 2-cyano-3-methylbenzenesulfonyl chloride?
The canonical SMILES for 2-cyano-3-methylbenzenesulfonyl chloride is Cc1cccc(S(=O)(=O)Cl)c1C#N.
What is the InChIKey of 2-cyano-3-methylbenzenesulfonyl chloride?
The InChIKey is XAZPRNGSYCSCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO2S/c1-6-3-2-4-8(7(6)5-10)13(9,11)12/h2-4H,1H3.
What are the key properties of 2-cyano-3-methylbenzenesulfonyl chloride?
2-cyano-3-methylbenzenesulfonyl chloride has a molecular weight of 215.66 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-methylbenzenesulfonyl chloride is sourced from PubChem (CID 50901558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).