3-(3-methyl-1,2-oxazol-5-yl)benzenesulfinate

C10H8NO3S- — CID 68532837

IUPAC3-(3-methyl-1,2-oxazol-5-yl)benzenesulfinate
SMILESCc1cc(-c2cccc(S(=O)[O-])c2)on1
InChIInChI=1S/C10H9NO3S/c1-7-5-10(14-11-7)8-3-2-4-9(6-8)15(12)13/h2-6H,1H3,(H,12,13)/p-1
InChIKeyNXKRNNQRYLAXJT-UHFFFAOYSA-M
MW222.25 g/mol
LogP1.89
Rot. Bonds2

About 3-(3-methyl-1,2-oxazol-5-yl)benzenesulfinate

3-(3-methyl-1,2-oxazol-5-yl)benzenesulfinate (PubChem CID 68532837) has the molecular formula C10H8NO3S- and a molecular weight of 222.25 g/mol. Its IUPAC name is 3-(3-methyl-1,2-oxazol-5-yl)benzenesulfinate.

Molecular Properties

Compound Name3-(3-methyl-1,2-oxazol-5-yl)benzenesulfinate
PubChem CID68532837
Molecular FormulaC10H8NO3S-
Molecular Weight222.25 g/mol
Exact Mass222.02
IUPAC Name3-(3-methyl-1,2-oxazol-5-yl)benzenesulfinate
SMILESCc1cc(-c2cccc(S(=O)[O-])c2)on1
InChIInChI=1S/C10H9NO3S/c1-7-5-10(14-11-7)8-3-2-4-9(6-8)15(12)13/h2-6H,1H3,(H,12,13)/p-1
InChIKeyNXKRNNQRYLAXJT-UHFFFAOYSA-M
XLogP1.89
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

formic acid;3-methyl-5-(3-methylphenyl)-1,2-oxazole
CID 176993673
3-(4-fluorophenyl)benzenesulfinate
CID 175483693
3-methyl-5-(4-methylsulfonylphenyl)-1,2-oxazole
CID 116868966
3-(4-methylsulfanylphenyl)benzenesulfinate
CID 175483698
3-methyl-5-(2-phenylphenyl)-1,2-oxazole
CID 123870011
3-methyl-5-(3-nitrophenyl)-1,2-oxazole;N-(2-pyridin-4-ylethyl)formamide
CID 143500862
3-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole
CID 116868892
3-methyl-5-(1-methylpyrrol-2-yl)-1,2-oxazole
CID 45099227
2-methyl-5-(3-methyl-1,2-oxazol-5-yl)-N-(3-nitrophenyl)benzenesulfonamide
CID 46336603
2-methyl-5-(3-methyl-1,2-oxazol-5-yl)-N-propan-2-ylbenzenesulfonamide
CID 20934958
5-(3-methylphenyl)-3-pyridin-3-yl-1,2-oxazole
CID 44546226
5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-3-methyl-1,2-oxazole
CID 20934947

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1,2-oxazol-5-yl)benzenesulfinate?
The IUPAC name of 3-(3-methyl-1,2-oxazol-5-yl)benzenesulfinate (CID 68532837) is 3-(3-methyl-1,2-oxazol-5-yl)benzenesulfinate.
What is the SMILES notation for 3-(3-methyl-1,2-oxazol-5-yl)benzenesulfinate?
The canonical SMILES for 3-(3-methyl-1,2-oxazol-5-yl)benzenesulfinate is Cc1cc(-c2cccc(S(=O)[O-])c2)on1.
What is the InChIKey of 3-(3-methyl-1,2-oxazol-5-yl)benzenesulfinate?
The InChIKey is NXKRNNQRYLAXJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9NO3S/c1-7-5-10(14-11-7)8-3-2-4-9(6-8)15(12)13/h2-6H,1H3,(H,12,13)/p-1.
What are the key properties of 3-(3-methyl-1,2-oxazol-5-yl)benzenesulfinate?
3-(3-methyl-1,2-oxazol-5-yl)benzenesulfinate has a molecular weight of 222.25 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1,2-oxazol-5-yl)benzenesulfinate is sourced from PubChem (CID 68532837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).