4-methylbenzenesulfonic acid;4-methyl-1,3-oxazole-5-carboxamide

C12H14N2O5S — CID 87763485

IUPAC4-methylbenzenesulfonic acid;4-methyl-1,3-oxazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ncoc1C(N)=O
InChIInChI=1S/C7H8O3S.C5H6N2O2/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-4(5(6)8)9-2-7-3/h2-5H,1H3,(H,8,9,10);2H,1H3,(H2,6,8)
InChIKeyKPWXSSOGDRJHPK-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.32
Rot. Bonds2

About 4-methylbenzenesulfonic acid;4-methyl-1,3-oxazole-5-carboxamide

4-methylbenzenesulfonic acid;4-methyl-1,3-oxazole-5-carboxamide (PubChem CID 87763485) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;4-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;4-methyl-1,3-oxazole-5-carboxamide
PubChem CID87763485
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name4-methylbenzenesulfonic acid;4-methyl-1,3-oxazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ncoc1C(N)=O
InChIInChI=1S/C7H8O3S.C5H6N2O2/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-4(5(6)8)9-2-7-3/h2-5H,1H3,(H,8,9,10);2H,1H3,(H2,6,8)
InChIKeyKPWXSSOGDRJHPK-UHFFFAOYSA-N
XLogP1.32
TPSA123.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;4-methyl-1,3-oxazole-5-carboxamide?
The IUPAC name of 4-methylbenzenesulfonic acid;4-methyl-1,3-oxazole-5-carboxamide (CID 87763485) is 4-methylbenzenesulfonic acid;4-methyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for 4-methylbenzenesulfonic acid;4-methyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for 4-methylbenzenesulfonic acid;4-methyl-1,3-oxazole-5-carboxamide is Cc1ccc(S(=O)(=O)O)cc1.Cc1ncoc1C(N)=O.
What is the InChIKey of 4-methylbenzenesulfonic acid;4-methyl-1,3-oxazole-5-carboxamide?
The InChIKey is KPWXSSOGDRJHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C5H6N2O2/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-4(5(6)8)9-2-7-3/h2-5H,1H3,(H,8,9,10);2H,1H3,(H2,6,8).
What are the key properties of 4-methylbenzenesulfonic acid;4-methyl-1,3-oxazole-5-carboxamide?
4-methylbenzenesulfonic acid;4-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 298.32 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;4-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 87763485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).