3-(1,3-oxazol-2-yl)benzenesulfinic acid

C9H7NO3S — CID 68532159

IUPAC3-(1,3-oxazol-2-yl)benzenesulfinic acid
SMILESO=S(O)c1cccc(-c2ncco2)c1
InChIInChI=1S/C9H7NO3S/c11-14(12)8-3-1-2-7(6-8)9-10-4-5-13-9/h1-6H,(H,11,12)
InChIKeyLLNSXAIIBCZRLS-UHFFFAOYSA-N
MW209.23 g/mol
LogP1.92
Rot. Bonds2

About 3-(1,3-oxazol-2-yl)benzenesulfinic acid

3-(1,3-oxazol-2-yl)benzenesulfinic acid (PubChem CID 68532159) has the molecular formula C9H7NO3S and a molecular weight of 209.23 g/mol. Its IUPAC name is 3-(1,3-oxazol-2-yl)benzenesulfinic acid.

Molecular Properties

Compound Name3-(1,3-oxazol-2-yl)benzenesulfinic acid
PubChem CID68532159
Molecular FormulaC9H7NO3S
Molecular Weight209.23 g/mol
Exact Mass209.01
IUPAC Name3-(1,3-oxazol-2-yl)benzenesulfinic acid
SMILESO=S(O)c1cccc(-c2ncco2)c1
InChIInChI=1S/C9H7NO3S/c11-14(12)8-3-1-2-7(6-8)9-10-4-5-13-9/h1-6H,(H,11,12)
InChIKeyLLNSXAIIBCZRLS-UHFFFAOYSA-N
XLogP1.92
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1,3-oxazol-2-yl)benzenesulfinic acid?
The IUPAC name of 3-(1,3-oxazol-2-yl)benzenesulfinic acid (CID 68532159) is 3-(1,3-oxazol-2-yl)benzenesulfinic acid.
What is the SMILES notation for 3-(1,3-oxazol-2-yl)benzenesulfinic acid?
The canonical SMILES for 3-(1,3-oxazol-2-yl)benzenesulfinic acid is O=S(O)c1cccc(-c2ncco2)c1.
What is the InChIKey of 3-(1,3-oxazol-2-yl)benzenesulfinic acid?
The InChIKey is LLNSXAIIBCZRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3S/c11-14(12)8-3-1-2-7(6-8)9-10-4-5-13-9/h1-6H,(H,11,12).
What are the key properties of 3-(1,3-oxazol-2-yl)benzenesulfinic acid?
3-(1,3-oxazol-2-yl)benzenesulfinic acid has a molecular weight of 209.23 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-oxazol-2-yl)benzenesulfinic acid is sourced from PubChem (CID 68532159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).