3-formylbenzenesulfonyl chloride

C7H5ClO3S — CID 22007178

IUPAC3-formylbenzenesulfonyl chloride
SMILESO=Cc1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C7H5ClO3S/c8-12(10,11)7-3-1-2-6(4-7)5-9/h1-5H
InChIKeyVXITZYGVHSIVEQ-UHFFFAOYSA-N
MW204.63 g/mol
LogP1.43
Rot. Bonds2

About 3-formylbenzenesulfonyl chloride

3-formylbenzenesulfonyl chloride (PubChem CID 22007178) has the molecular formula C7H5ClO3S and a molecular weight of 204.63 g/mol. Its IUPAC name is 3-formylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-formylbenzenesulfonyl chloride
PubChem CID22007178
Molecular FormulaC7H5ClO3S
Molecular Weight204.63 g/mol
Exact Mass203.96
IUPAC Name3-formylbenzenesulfonyl chloride
SMILESO=Cc1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C7H5ClO3S/c8-12(10,11)7-3-1-2-6(4-7)5-9/h1-5H
InChIKeyVXITZYGVHSIVEQ-UHFFFAOYSA-N
XLogP1.43
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.63
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-formylbenzenesulfonyl chloride?
The IUPAC name of 3-formylbenzenesulfonyl chloride (CID 22007178) is 3-formylbenzenesulfonyl chloride.
What is the SMILES notation for 3-formylbenzenesulfonyl chloride?
The canonical SMILES for 3-formylbenzenesulfonyl chloride is O=Cc1cccc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-formylbenzenesulfonyl chloride?
The InChIKey is VXITZYGVHSIVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO3S/c8-12(10,11)7-3-1-2-6(4-7)5-9/h1-5H.
What are the key properties of 3-formylbenzenesulfonyl chloride?
3-formylbenzenesulfonyl chloride has a molecular weight of 204.63 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formylbenzenesulfonyl chloride is sourced from PubChem (CID 22007178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).