2-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-4-methylbenzenesulfonic acid

C12H15NO4S — CID 175222238

IUPAC2-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C2=NOC(C)(C)C2)c1
InChIInChI=1S/C12H15NO4S/c1-8-4-5-11(18(14,15)16)9(6-8)10-7-12(2,3)17-13-10/h4-6H,7H2,1-3H3,(H,14,15,16)
InChIKeyGIYWJZJOMLMIAK-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.14
Rot. Bonds2

About 2-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-4-methylbenzenesulfonic acid

2-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-4-methylbenzenesulfonic acid (PubChem CID 175222238) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-4-methylbenzenesulfonic acid
PubChem CID175222238
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C2=NOC(C)(C)C2)c1
InChIInChI=1S/C12H15NO4S/c1-8-4-5-11(18(14,15)16)9(6-8)10-7-12(2,3)17-13-10/h4-6H,7H2,1-3H3,(H,14,15,16)
InChIKeyGIYWJZJOMLMIAK-UHFFFAOYSA-N
XLogP2.14
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-5-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-methylpyridine-4-sulfonic acid
CID 150866577
2-(2-hydroxyphenyl)-4-methylbenzenesulfonic acid
CID 18364680
potassium 5-methyl-2-sulfophenolate
CID 101301357
2-[(4S,5S)-2,2-dimethyl-5-(5-methyl-2-sulfophenyl)-1,3-dioxolan-4-yl]-4-methylbenzenesulfonic acid
CID 175731877
2-[ethyl(dimethyl)silyl]-4-methylbenzenesulfonic acid
CID 87329485
2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methylbenzenesulfonic acid
CID 54256108
2-amino-4-methylbenzenesulfonic acid;methanamine
CID 19738432
2-[(2,2-dibromo-3,3-dimethylcyclopropyl)methyl]-4-methylbenzenesulfonic acid
CID 88700265
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
2-(diaminomethylideneamino)-4-methylbenzenesulfonic acid
CID 156788571

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-4-methylbenzenesulfonic acid?
The IUPAC name of 2-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-4-methylbenzenesulfonic acid (CID 175222238) is 2-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(C2=NOC(C)(C)C2)c1.
What is the InChIKey of 2-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-4-methylbenzenesulfonic acid?
The InChIKey is GIYWJZJOMLMIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-8-4-5-11(18(14,15)16)9(6-8)10-7-12(2,3)17-13-10/h4-6H,7H2,1-3H3,(H,14,15,16).
What are the key properties of 2-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-4-methylbenzenesulfonic acid?
2-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-4-methylbenzenesulfonic acid has a molecular weight of 269.32 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-4-methylbenzenesulfonic acid is sourced from PubChem (CID 175222238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).