3-cyano-4-methoxybenzenesulfonyl chloride

C8H6ClNO3S — CID 55279253

IUPAC3-cyano-4-methoxybenzenesulfonyl chloride
SMILESCOc1ccc(S(=O)(=O)Cl)cc1C#N
InChIInChI=1S/C8H6ClNO3S/c1-13-8-3-2-7(14(9,11)12)4-6(8)5-10/h2-4H,1H3
InChIKeyOWODRNNKFCAJHP-UHFFFAOYSA-N
MW231.66 g/mol
LogP1.49
Rot. Bonds2

About 3-cyano-4-methoxybenzenesulfonyl chloride

3-cyano-4-methoxybenzenesulfonyl chloride (PubChem CID 55279253) has the molecular formula C8H6ClNO3S and a molecular weight of 231.66 g/mol. Its IUPAC name is 3-cyano-4-methoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name3-cyano-4-methoxybenzenesulfonyl chloride
PubChem CID55279253
Molecular FormulaC8H6ClNO3S
Molecular Weight231.66 g/mol
Exact Mass230.98
IUPAC Name3-cyano-4-methoxybenzenesulfonyl chloride
SMILESCOc1ccc(S(=O)(=O)Cl)cc1C#N
InChIInChI=1S/C8H6ClNO3S/c1-13-8-3-2-7(14(9,11)12)4-6(8)5-10/h2-4H,1H3
InChIKeyOWODRNNKFCAJHP-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 3-cyano-4-methoxybenzenesulfonyl chloride?
The IUPAC name of 3-cyano-4-methoxybenzenesulfonyl chloride (CID 55279253) is 3-cyano-4-methoxybenzenesulfonyl chloride.
What is the SMILES notation for 3-cyano-4-methoxybenzenesulfonyl chloride?
The canonical SMILES for 3-cyano-4-methoxybenzenesulfonyl chloride is COc1ccc(S(=O)(=O)Cl)cc1C#N.
What is the InChIKey of 3-cyano-4-methoxybenzenesulfonyl chloride?
The InChIKey is OWODRNNKFCAJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO3S/c1-13-8-3-2-7(14(9,11)12)4-6(8)5-10/h2-4H,1H3.
What are the key properties of 3-cyano-4-methoxybenzenesulfonyl chloride?
3-cyano-4-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 3-cyano-4-methoxybenzenesulfonyl chloride is sourced from PubChem (CID 55279253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).