(3-phenyl-1,2-oxazol-5-yl)methanesulfinic acid

C10H9NO3S — CID 165450453

IUPAC(3-phenyl-1,2-oxazol-5-yl)methanesulfinic acid
SMILESO=S(O)Cc1cc(-c2ccccc2)no1
InChIInChI=1S/C10H9NO3S/c12-15(13)7-9-6-10(11-14-9)8-4-2-1-3-5-8/h1-6H,7H2,(H,12,13)
InChIKeySEAGXORERXEKJA-UHFFFAOYSA-N
MW223.25 g/mol
LogP2.06
Rot. Bonds3

About (3-phenyl-1,2-oxazol-5-yl)methanesulfinic acid

(3-phenyl-1,2-oxazol-5-yl)methanesulfinic acid (PubChem CID 165450453) has the molecular formula C10H9NO3S and a molecular weight of 223.25 g/mol. Its IUPAC name is (3-phenyl-1,2-oxazol-5-yl)methanesulfinic acid.

Molecular Properties

Compound Name(3-phenyl-1,2-oxazol-5-yl)methanesulfinic acid
PubChem CID165450453
Molecular FormulaC10H9NO3S
Molecular Weight223.25 g/mol
Exact Mass223.03
IUPAC Name(3-phenyl-1,2-oxazol-5-yl)methanesulfinic acid
SMILESO=S(O)Cc1cc(-c2ccccc2)no1
InChIInChI=1S/C10H9NO3S/c12-15(13)7-9-6-10(11-14-9)8-4-2-1-3-5-8/h1-6H,7H2,(H,12,13)
InChIKeySEAGXORERXEKJA-UHFFFAOYSA-N
XLogP2.06
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-5-[(5-phenyl-1,2-oxazol-3-yl)methylsulfinylmethyl]-1,2-oxazole
CID 75402868
(5-phenyl-1,2,4-oxadiazol-3-yl)methanesulfinic acid
CID 59944372
4-(3-phenyl-1,2-oxazol-5-yl)butanoic acid
CID 102036434
N,N-dimethyl-1-(3-phenyl-1,2-oxazol-5-yl)methanamine
CID 15761396
5-[[(R)-(2-ethyl-1,3-thiazol-4-yl)methylsulfinyl]methyl]-3-phenyl-1,2-oxazole
CID 95317780
5-(phenoxymethyl)-3-phenyl-1,2-oxazole
CID 1480808
2-[2-hydroxyethyl-[(3-phenyl-1,2-oxazol-5-yl)methyl]amino]ethanol
CID 62021320
sodium [3-(4-methylphenyl)-1,2-oxazol-5-yl]methanesulfinate
CID 165455866
3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfonyl]propan-1-ol
CID 111104978
2-[(3-phenyl-1,2-oxazol-5-yl)methoxy]aniline
CID 61027686
2-amino-3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]propanoic acid
CID 43386022
N'-methyl-N'-[(3-phenyl-1,2-oxazol-5-yl)methyl]ethane-1,2-diamine
CID 62686446

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1,2-oxazol-5-yl)methanesulfinic acid?
The IUPAC name of (3-phenyl-1,2-oxazol-5-yl)methanesulfinic acid (CID 165450453) is (3-phenyl-1,2-oxazol-5-yl)methanesulfinic acid.
What is the SMILES notation for (3-phenyl-1,2-oxazol-5-yl)methanesulfinic acid?
The canonical SMILES for (3-phenyl-1,2-oxazol-5-yl)methanesulfinic acid is O=S(O)Cc1cc(-c2ccccc2)no1.
What is the InChIKey of (3-phenyl-1,2-oxazol-5-yl)methanesulfinic acid?
The InChIKey is SEAGXORERXEKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3S/c12-15(13)7-9-6-10(11-14-9)8-4-2-1-3-5-8/h1-6H,7H2,(H,12,13).
What are the key properties of (3-phenyl-1,2-oxazol-5-yl)methanesulfinic acid?
(3-phenyl-1,2-oxazol-5-yl)methanesulfinic acid has a molecular weight of 223.25 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1,2-oxazol-5-yl)methanesulfinic acid is sourced from PubChem (CID 165450453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).