3-formyl-4-methoxybenzenesulfonyl chloride

C8H7ClO4S — CID 22007190

IUPAC3-formyl-4-methoxybenzenesulfonyl chloride
SMILESCOc1ccc(S(=O)(=O)Cl)cc1C=O
InChIInChI=1S/C8H7ClO4S/c1-13-8-3-2-7(14(9,11)12)4-6(8)5-10/h2-5H,1H3
InChIKeyGVTGQNYTTLKHTK-UHFFFAOYSA-N
MW234.66 g/mol
LogP1.44
Rot. Bonds3

About 3-formyl-4-methoxybenzenesulfonyl chloride

3-formyl-4-methoxybenzenesulfonyl chloride (PubChem CID 22007190) has the molecular formula C8H7ClO4S and a molecular weight of 234.66 g/mol. Its IUPAC name is 3-formyl-4-methoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name3-formyl-4-methoxybenzenesulfonyl chloride
PubChem CID22007190
Molecular FormulaC8H7ClO4S
Molecular Weight234.66 g/mol
Exact Mass233.98
IUPAC Name3-formyl-4-methoxybenzenesulfonyl chloride
SMILESCOc1ccc(S(=O)(=O)Cl)cc1C=O
InChIInChI=1S/C8H7ClO4S/c1-13-8-3-2-7(14(9,11)12)4-6(8)5-10/h2-5H,1H3
InChIKeyGVTGQNYTTLKHTK-UHFFFAOYSA-N
XLogP1.44
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.66
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-formyl-4-methoxybenzenesulfonyl chloride?
The IUPAC name of 3-formyl-4-methoxybenzenesulfonyl chloride (CID 22007190) is 3-formyl-4-methoxybenzenesulfonyl chloride.
What is the SMILES notation for 3-formyl-4-methoxybenzenesulfonyl chloride?
The canonical SMILES for 3-formyl-4-methoxybenzenesulfonyl chloride is COc1ccc(S(=O)(=O)Cl)cc1C=O.
What is the InChIKey of 3-formyl-4-methoxybenzenesulfonyl chloride?
The InChIKey is GVTGQNYTTLKHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO4S/c1-13-8-3-2-7(14(9,11)12)4-6(8)5-10/h2-5H,1H3.
What are the key properties of 3-formyl-4-methoxybenzenesulfonyl chloride?
3-formyl-4-methoxybenzenesulfonyl chloride has a molecular weight of 234.66 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-4-methoxybenzenesulfonyl chloride is sourced from PubChem (CID 22007190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).