3-(3-chloro-4-fluorophenyl)-5-hydroxybenzenesulfinic acid

C12H8ClFO3S — CID 70969449

IUPAC3-(3-chloro-4-fluorophenyl)-5-hydroxybenzenesulfinic acid
SMILESO=S(O)c1cc(O)cc(-c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C12H8ClFO3S/c13-11-5-7(1-2-12(11)14)8-3-9(15)6-10(4-8)18(16)17/h1-6,15H,(H,16,17)
InChIKeyZGXUNQHRXLGIIX-UHFFFAOYSA-N
MW286.71 g/mol
LogP3.43
Rot. Bonds2

About 3-(3-chloro-4-fluorophenyl)-5-hydroxybenzenesulfinic acid

3-(3-chloro-4-fluorophenyl)-5-hydroxybenzenesulfinic acid (PubChem CID 70969449) has the molecular formula C12H8ClFO3S and a molecular weight of 286.71 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-5-hydroxybenzenesulfinic acid.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-5-hydroxybenzenesulfinic acid
PubChem CID70969449
Molecular FormulaC12H8ClFO3S
Molecular Weight286.71 g/mol
Exact Mass285.99
IUPAC Name3-(3-chloro-4-fluorophenyl)-5-hydroxybenzenesulfinic acid
SMILESO=S(O)c1cc(O)cc(-c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C12H8ClFO3S/c13-11-5-7(1-2-12(11)14)8-3-9(15)6-10(4-8)18(16)17/h1-6,15H,(H,16,17)
InChIKeyZGXUNQHRXLGIIX-UHFFFAOYSA-N
XLogP3.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-5-hydroxybenzenesulfinic acid?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-5-hydroxybenzenesulfinic acid (CID 70969449) is 3-(3-chloro-4-fluorophenyl)-5-hydroxybenzenesulfinic acid.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-5-hydroxybenzenesulfinic acid?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-5-hydroxybenzenesulfinic acid is O=S(O)c1cc(O)cc(-c2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-5-hydroxybenzenesulfinic acid?
The InChIKey is ZGXUNQHRXLGIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFO3S/c13-11-5-7(1-2-12(11)14)8-3-9(15)6-10(4-8)18(16)17/h1-6,15H,(H,16,17).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-5-hydroxybenzenesulfinic acid?
3-(3-chloro-4-fluorophenyl)-5-hydroxybenzenesulfinic acid has a molecular weight of 286.71 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-5-hydroxybenzenesulfinic acid is sourced from PubChem (CID 70969449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).