4-cyano-2-methoxybenzenesulfonyl chloride

C8H6ClNO3S — CID 55279255

IUPAC4-cyano-2-methoxybenzenesulfonyl chloride
SMILESCOc1cc(C#N)ccc1S(=O)(=O)Cl
InChIInChI=1S/C8H6ClNO3S/c1-13-7-4-6(5-10)2-3-8(7)14(9,11)12/h2-4H,1H3
InChIKeySHEGIUODCWBLSZ-UHFFFAOYSA-N
MW231.66 g/mol
LogP1.49
Rot. Bonds2

About 4-cyano-2-methoxybenzenesulfonyl chloride

4-cyano-2-methoxybenzenesulfonyl chloride (PubChem CID 55279255) has the molecular formula C8H6ClNO3S and a molecular weight of 231.66 g/mol. Its IUPAC name is 4-cyano-2-methoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name4-cyano-2-methoxybenzenesulfonyl chloride
PubChem CID55279255
Molecular FormulaC8H6ClNO3S
Molecular Weight231.66 g/mol
Exact Mass230.98
IUPAC Name4-cyano-2-methoxybenzenesulfonyl chloride
SMILESCOc1cc(C#N)ccc1S(=O)(=O)Cl
InChIInChI=1S/C8H6ClNO3S/c1-13-7-4-6(5-10)2-3-8(7)14(9,11)12/h2-4H,1H3
InChIKeySHEGIUODCWBLSZ-UHFFFAOYSA-N
XLogP1.49
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.66
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-methoxybenzenesulfonyl chloride?
The IUPAC name of 4-cyano-2-methoxybenzenesulfonyl chloride (CID 55279255) is 4-cyano-2-methoxybenzenesulfonyl chloride.
What is the SMILES notation for 4-cyano-2-methoxybenzenesulfonyl chloride?
The canonical SMILES for 4-cyano-2-methoxybenzenesulfonyl chloride is COc1cc(C#N)ccc1S(=O)(=O)Cl.
What is the InChIKey of 4-cyano-2-methoxybenzenesulfonyl chloride?
The InChIKey is SHEGIUODCWBLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO3S/c1-13-7-4-6(5-10)2-3-8(7)14(9,11)12/h2-4H,1H3.
What are the key properties of 4-cyano-2-methoxybenzenesulfonyl chloride?
4-cyano-2-methoxybenzenesulfonyl chloride has a molecular weight of 231.66 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-methoxybenzenesulfonyl chloride is sourced from PubChem (CID 55279255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).