2,4-dichloro-3-fluorobenzenesulfinic acid

C6H3Cl2FO2S — CID 130932169

IUPAC2,4-dichloro-3-fluorobenzenesulfinic acid
SMILESO=S(O)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C6H3Cl2FO2S/c7-3-1-2-4(12(10)11)5(8)6(3)9/h1-2H,(H,10,11)
InChIKeyXTXJNPYUMWNVHF-UHFFFAOYSA-N
MW229.06 g/mol
LogP2.71
Rot. Bonds1

About 2,4-dichloro-3-fluorobenzenesulfinic acid

2,4-dichloro-3-fluorobenzenesulfinic acid (PubChem CID 130932169) has the molecular formula C6H3Cl2FO2S and a molecular weight of 229.06 g/mol. Its IUPAC name is 2,4-dichloro-3-fluorobenzenesulfinic acid.

Molecular Properties

Compound Name2,4-dichloro-3-fluorobenzenesulfinic acid
PubChem CID130932169
Molecular FormulaC6H3Cl2FO2S
Molecular Weight229.06 g/mol
Exact Mass227.92
IUPAC Name2,4-dichloro-3-fluorobenzenesulfinic acid
SMILESO=S(O)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C6H3Cl2FO2S/c7-3-1-2-4(12(10)11)5(8)6(3)9/h1-2H,(H,10,11)
InChIKeyXTXJNPYUMWNVHF-UHFFFAOYSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.06
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-fluorobenzenesulfinic acid?
The IUPAC name of 2,4-dichloro-3-fluorobenzenesulfinic acid (CID 130932169) is 2,4-dichloro-3-fluorobenzenesulfinic acid.
What is the SMILES notation for 2,4-dichloro-3-fluorobenzenesulfinic acid?
The canonical SMILES for 2,4-dichloro-3-fluorobenzenesulfinic acid is O=S(O)c1ccc(Cl)c(F)c1Cl.
What is the InChIKey of 2,4-dichloro-3-fluorobenzenesulfinic acid?
The InChIKey is XTXJNPYUMWNVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl2FO2S/c7-3-1-2-4(12(10)11)5(8)6(3)9/h1-2H,(H,10,11).
What are the key properties of 2,4-dichloro-3-fluorobenzenesulfinic acid?
2,4-dichloro-3-fluorobenzenesulfinic acid has a molecular weight of 229.06 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-fluorobenzenesulfinic acid is sourced from PubChem (CID 130932169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).