4-formylbenzenesulfonyl chloride

C7H5ClO3S — CID 2759210

IUPAC4-formylbenzenesulfonyl chloride
SMILESO=Cc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C7H5ClO3S/c8-12(10,11)7-3-1-6(5-9)2-4-7/h1-5H
InChIKeyMSWSPWGBDIQKKR-UHFFFAOYSA-N
MW204.63 g/mol
LogP1.43
Rot. Bonds2

About 4-formylbenzenesulfonyl chloride

4-formylbenzenesulfonyl chloride (PubChem CID 2759210) has the molecular formula C7H5ClO3S and a molecular weight of 204.63 g/mol. Its IUPAC name is 4-formylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-formylbenzenesulfonyl chloride
PubChem CID2759210
Molecular FormulaC7H5ClO3S
Molecular Weight204.63 g/mol
Exact Mass203.96
IUPAC Name4-formylbenzenesulfonyl chloride
SMILESO=Cc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C7H5ClO3S/c8-12(10,11)7-3-1-6(5-9)2-4-7/h1-5H
InChIKeyMSWSPWGBDIQKKR-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 4-formylbenzenesulfonyl chloride?
The IUPAC name of 4-formylbenzenesulfonyl chloride (CID 2759210) is 4-formylbenzenesulfonyl chloride.
What is the SMILES notation for 4-formylbenzenesulfonyl chloride?
The canonical SMILES for 4-formylbenzenesulfonyl chloride is O=Cc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of 4-formylbenzenesulfonyl chloride?
The InChIKey is MSWSPWGBDIQKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO3S/c8-12(10,11)7-3-1-6(5-9)2-4-7/h1-5H.
What are the key properties of 4-formylbenzenesulfonyl chloride?
4-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 4-formylbenzenesulfonyl chloride is sourced from PubChem (CID 2759210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).