methyl 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonate

C17H15NO4S — CID 91810729

IUPACmethyl 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonate
SMILESCOS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1
InChIInChI=1S/C17H15NO4S/c1-12-16(17(18-22-12)14-6-4-3-5-7-14)13-8-10-15(11-9-13)23(19,20)21-2/h3-11H,1-2H3
InChIKeyFJBTWIKYLHQUQT-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.65
Rot. Bonds4

About methyl 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonate

methyl 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonate (PubChem CID 91810729) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is methyl 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonate.

Molecular Properties

Compound Namemethyl 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonate
PubChem CID91810729
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Namemethyl 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonate
SMILESCOS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1
InChIInChI=1S/C17H15NO4S/c1-12-16(17(18-22-12)14-6-4-3-5-7-14)13-8-10-15(11-9-13)23(19,20)21-2/h3-11H,1-2H3
InChIKeyFJBTWIKYLHQUQT-UHFFFAOYSA-N
XLogP3.65
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-(5-(113C)methyl-3-phenyl-(513C,215N)1,2-oxazol-4-yl)benzenesulfonamide
CID 46783221
methane;4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide
CID 160931998
4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-N-propylbenzenesulfonamide
CID 69083499
4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)benzoic acid
CID 58833412
sodium 3-methoxypropanoyl-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylazanide
CID 161320149
2,2-dimethyl-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide
CID 22643578
2-ethoxy-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylacetamide
CID 22643560
N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylbutanamide
CID 10501495
N-(1,1-dimethoxyhexan-2-yl)-4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide
CID 169084357
2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-(4-methylsulfonylphenyl)-1,3,4-oxadiazole
CID 16722696
4-[3-(4-bromophenyl)-5-methyl-1,2-oxazol-4-yl]benzenesulfonamide
CID 10249970
N,N-dimethyl-4-[5-methyl-4-(4-methylsulfonylphenyl)-1,2-oxazol-3-yl]aniline;methyl trifluoromethanesulfonate
CID 91194910

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonate?
The IUPAC name of methyl 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonate (CID 91810729) is methyl 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonate.
What is the SMILES notation for methyl 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonate?
The canonical SMILES for methyl 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonate is COS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1.
What is the InChIKey of methyl 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonate?
The InChIKey is FJBTWIKYLHQUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-12-16(17(18-22-12)14-6-4-3-5-7-14)13-8-10-15(11-9-13)23(19,20)21-2/h3-11H,1-2H3.
What are the key properties of methyl 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonate?
methyl 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonate has a molecular weight of 329.38 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonate is sourced from PubChem (CID 91810729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).