[4-(2-chloro-2-oxoethyl)phenyl]methanesulfinate

C₉H₈ClO₃S- — CID 155023750

About [4-(2-chloro-2-oxoethyl)phenyl]methanesulfinate

[4-(2-chloro-2-oxoethyl)phenyl]methanesulfinate (PubChem CID 155023750) has the molecular formula C₉H₈ClO₃S- and a molecular weight of 231.68 g/mol. Its IUPAC name is [4-(2-chloro-2-oxoethyl)phenyl]methanesulfinate.

Molecular Properties

• Compound Name: [4-(2-chloro-2-oxoethyl)phenyl]methanesulfinate
• PubChem CID: 155023750
• Molecular Formula: C₉H₈ClO₃S-
• Molecular Weight: 231.68 g/mol
• Exact Mass: 230.99
• IUPAC Name: [4-(2-chloro-2-oxoethyl)phenyl]methanesulfinate
• SMILES: O=C(Cl)Cc1ccc(CS(=O)[O-])cc1
• InChI: InChI=1S/C9H9ClO3S/c10-9(11)5-7-1-3-8(4-2-7)6-14(12)13/h1-4H,5-6H2,(H,12,13)/p-1
• InChIKey: KKGFONZQPFOQAH-UHFFFAOYSA-M
• XLogP: 1.37
• TPSA: 57.20 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	231.68
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-2-oxoethyl)phenyl]methanesulfinate?

The IUPAC name of [4-(2-chloro-2-oxoethyl)phenyl]methanesulfinate (CID 155023750) is [4-(2-chloro-2-oxoethyl)phenyl]methanesulfinate.

What is the SMILES notation for [4-(2-chloro-2-oxoethyl)phenyl]methanesulfinate?

The canonical SMILES for [4-(2-chloro-2-oxoethyl)phenyl]methanesulfinate is O=C(Cl)Cc1ccc(CS(=O)[O-])cc1.

What is the InChIKey of [4-(2-chloro-2-oxoethyl)phenyl]methanesulfinate?

The InChIKey is KKGFONZQPFOQAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9ClO3S/c10-9(11)5-7-1-3-8(4-2-7)6-14(12)13/h1-4H,5-6H2,(H,12,13)/p-1.

What are the key properties of [4-(2-chloro-2-oxoethyl)phenyl]methanesulfinate?

[4-(2-chloro-2-oxoethyl)phenyl]methanesulfinate has a molecular weight of 231.68 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-chloro-2-oxoethyl)phenyl]methanesulfinate is sourced from PubChem (CID 155023750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155023750 — identifiers, structure, computed properties (public domain)

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