[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]methanesulfinic acid

C17H15NO3S — CID 167387476

IUPAC[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]methanesulfinic acid
SMILESCc1onc(-c2ccccc2)c1-c1ccc(CS(=O)O)cc1
InChIInChI=1S/C17H15NO3S/c1-12-16(14-9-7-13(8-10-14)11-22(19)20)17(18-21-12)15-5-3-2-4-6-15/h2-10H,11H2,1H3,(H,19,20)
InChIKeyHFJQMBFWOLOBDO-UHFFFAOYSA-N
MW313.38 g/mol
LogP4.04
Rot. Bonds4

About [4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]methanesulfinic acid

[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]methanesulfinic acid (PubChem CID 167387476) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is [4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]methanesulfinic acid
PubChem CID167387476
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]methanesulfinic acid
SMILESCc1onc(-c2ccccc2)c1-c1ccc(CS(=O)O)cc1
InChIInChI=1S/C17H15NO3S/c1-12-16(14-9-7-13(8-10-14)11-22(19)20)17(18-21-12)15-5-3-2-4-6-15/h2-10H,11H2,1H3,(H,19,20)
InChIKeyHFJQMBFWOLOBDO-UHFFFAOYSA-N
XLogP4.04
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]methanesulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)benzoic acid
CID 58833412
4-(5-(113C)methyl-3-phenyl-(513C,215N)1,2-oxazol-4-yl)benzenesulfonamide
CID 46783221
2-[methyl-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzoyl]amino]acetic acid
CID 69436330
methane;4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide
CID 160931998
methyl 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonate
CID 91810729
[4-[4-phenyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]methanesulfinate
CID 174716088
4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-N-propylbenzenesulfonamide
CID 69083499
N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylbutanamide
CID 10501495
2,2-dimethyl-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide
CID 22643578
[4-(6-methyl-2-pyridinyl)phenyl]methanesulfinic acid
CID 174903712
2-ethoxy-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylacetamide
CID 22643560
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methanol
CID 58833256

Frequently Asked Questions

What is the IUPAC name of [4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]methanesulfinic acid?
The IUPAC name of [4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]methanesulfinic acid (CID 167387476) is [4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]methanesulfinic acid.
What is the SMILES notation for [4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]methanesulfinic acid?
The canonical SMILES for [4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]methanesulfinic acid is Cc1onc(-c2ccccc2)c1-c1ccc(CS(=O)O)cc1.
What is the InChIKey of [4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]methanesulfinic acid?
The InChIKey is HFJQMBFWOLOBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-12-16(14-9-7-13(8-10-14)11-22(19)20)17(18-21-12)15-5-3-2-4-6-15/h2-10H,11H2,1H3,(H,19,20).
What are the key properties of [4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]methanesulfinic acid?
[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]methanesulfinic acid has a molecular weight of 313.38 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]methanesulfinic acid is sourced from PubChem (CID 167387476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).