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

C11H11NO4S — CID 175447447

IUPAC3,5-dimethyl-4-(1,3-oxazol-2-yl)benzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)cc(C)c1-c1ncco1
InChIInChI=1S/C11H11NO4S/c1-7-5-9(17(13,14)15)6-8(2)10(7)11-12-3-4-16-11/h3-6H,1-2H3,(H,13,14,15)
InChIKeyOCJANMIIDWTDME-UHFFFAOYSA-N
MW253.28 g/mol
LogP2.21
Rot. Bonds2

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

3,5-dimethyl-4-(1,3-oxazol-2-yl)benzenesulfonic acid (PubChem CID 175447447) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is 3,5-dimethyl-4-(1,3-oxazol-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-(1,3-oxazol-2-yl)benzenesulfonic acid
PubChem CID175447447
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name3,5-dimethyl-4-(1,3-oxazol-2-yl)benzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)cc(C)c1-c1ncco1
InChIInChI=1S/C11H11NO4S/c1-7-5-9(17(13,14)15)6-8(2)10(7)11-12-3-4-16-11/h3-6H,1-2H3,(H,13,14,15)
InChIKeyOCJANMIIDWTDME-UHFFFAOYSA-N
XLogP2.21
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 52.21
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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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(1,3-oxazol-2-yl)benzenesulfonic acid?
The IUPAC name of 3,5-dimethyl-4-(1,3-oxazol-2-yl)benzenesulfonic acid (CID 175447447) is 3,5-dimethyl-4-(1,3-oxazol-2-yl)benzenesulfonic acid.
What is the SMILES notation for 3,5-dimethyl-4-(1,3-oxazol-2-yl)benzenesulfonic acid?
The canonical SMILES for 3,5-dimethyl-4-(1,3-oxazol-2-yl)benzenesulfonic acid is Cc1cc(S(=O)(=O)O)cc(C)c1-c1ncco1.
What is the InChIKey of 3,5-dimethyl-4-(1,3-oxazol-2-yl)benzenesulfonic acid?
The InChIKey is OCJANMIIDWTDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-7-5-9(17(13,14)15)6-8(2)10(7)11-12-3-4-16-11/h3-6H,1-2H3,(H,13,14,15).
What are the key properties of 3,5-dimethyl-4-(1,3-oxazol-2-yl)benzenesulfonic acid?
3,5-dimethyl-4-(1,3-oxazol-2-yl)benzenesulfonic acid has a molecular weight of 253.28 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(1,3-oxazol-2-yl)benzenesulfonic acid is sourced from PubChem (CID 175447447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).