4-cyano-2-methoxy-3-methylbenzenesulfonyl chloride

C9H8ClNO3S — CID 118850184

IUPAC4-cyano-2-methoxy-3-methylbenzenesulfonyl chloride
SMILESCOc1c(S(=O)(=O)Cl)ccc(C#N)c1C
InChIInChI=1S/C9H8ClNO3S/c1-6-7(5-11)3-4-8(9(6)14-2)15(10,12)13/h3-4H,1-2H3
InChIKeyBQAUBUZXQLGDDW-UHFFFAOYSA-N
MW245.69 g/mol
LogP1.80
Rot. Bonds2

About 4-cyano-2-methoxy-3-methylbenzenesulfonyl chloride

4-cyano-2-methoxy-3-methylbenzenesulfonyl chloride (PubChem CID 118850184) has the molecular formula C9H8ClNO3S and a molecular weight of 245.69 g/mol. Its IUPAC name is 4-cyano-2-methoxy-3-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-cyano-2-methoxy-3-methylbenzenesulfonyl chloride
PubChem CID118850184
Molecular FormulaC9H8ClNO3S
Molecular Weight245.69 g/mol
Exact Mass244.99
IUPAC Name4-cyano-2-methoxy-3-methylbenzenesulfonyl chloride
SMILESCOc1c(S(=O)(=O)Cl)ccc(C#N)c1C
InChIInChI=1S/C9H8ClNO3S/c1-6-7(5-11)3-4-8(9(6)14-2)15(10,12)13/h3-4H,1-2H3
InChIKeyBQAUBUZXQLGDDW-UHFFFAOYSA-N
XLogP1.80
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.69
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-methoxy-3-methylbenzenesulfonyl chloride?
The IUPAC name of 4-cyano-2-methoxy-3-methylbenzenesulfonyl chloride (CID 118850184) is 4-cyano-2-methoxy-3-methylbenzenesulfonyl chloride.
What is the SMILES notation for 4-cyano-2-methoxy-3-methylbenzenesulfonyl chloride?
The canonical SMILES for 4-cyano-2-methoxy-3-methylbenzenesulfonyl chloride is COc1c(S(=O)(=O)Cl)ccc(C#N)c1C.
What is the InChIKey of 4-cyano-2-methoxy-3-methylbenzenesulfonyl chloride?
The InChIKey is BQAUBUZXQLGDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3S/c1-6-7(5-11)3-4-8(9(6)14-2)15(10,12)13/h3-4H,1-2H3.
What are the key properties of 4-cyano-2-methoxy-3-methylbenzenesulfonyl chloride?
4-cyano-2-methoxy-3-methylbenzenesulfonyl chloride has a molecular weight of 245.69 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-methoxy-3-methylbenzenesulfonyl chloride is sourced from PubChem (CID 118850184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).