benzene;1,3-oxazole-2-sulfonic acid

C9H9NO4S — CID 175144268

IUPACbenzene;1,3-oxazole-2-sulfonic acid
SMILESO=S(=O)(O)c1ncco1.c1ccccc1
InChIInChI=1S/C6H6.C3H3NO4S/c1-2-4-6-5-3-1;5-9(6,7)3-4-1-2-8-3/h1-6H;1-2H,(H,5,6,7)
InChIKeyQCRNTBOEAAWMGL-UHFFFAOYSA-N
MW227.24 g/mol
LogP1.61
Rot. Bonds1

About benzene;1,3-oxazole-2-sulfonic acid

benzene;1,3-oxazole-2-sulfonic acid (PubChem CID 175144268) has the molecular formula C9H9NO4S and a molecular weight of 227.24 g/mol. Its IUPAC name is benzene;1,3-oxazole-2-sulfonic acid.

Molecular Properties

Compound Namebenzene;1,3-oxazole-2-sulfonic acid
PubChem CID175144268
Molecular FormulaC9H9NO4S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Namebenzene;1,3-oxazole-2-sulfonic acid
SMILESO=S(=O)(O)c1ncco1.c1ccccc1
InChIInChI=1S/C6H6.C3H3NO4S/c1-2-4-6-5-3-1;5-9(6,7)3-4-1-2-8-3/h1-6H;1-2H,(H,5,6,7)
InChIKeyQCRNTBOEAAWMGL-UHFFFAOYSA-N
XLogP1.61
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 51.61
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

1,3-oxazole-2-sulfonamide
CID 54424983
2-pyridin-2-ylsulfonyl-1,3-oxazole
CID 175524122
trimethyl(1,3-oxazol-2-yl)-λ4-sulfane
CID 90872919
5-phenyl-1,3-oxazole-2-sulfonic acid
CID 154638210
3,5-dimethyl-4-(1,3-oxazol-2-yl)benzenesulfonic acid
CID 175447447
acetic acid;N-methyl-1,3-oxazol-2-amine
CID 174398182
pyrazine-2,5-disulfonic acid
CID 88797746
quinoline-4-sulfonic acid;hydrochloride
CID 174805598
benzene;sulfuric acid
CID 160829970
benzene;sulfuric acid
CID 19962519
3-methylpyridine-2-sulfonic acid
CID 2762782
4-phenylpyrimidine-2-sulfonic acid
CID 140969909

Frequently Asked Questions

What is the IUPAC name of benzene;1,3-oxazole-2-sulfonic acid?
The IUPAC name of benzene;1,3-oxazole-2-sulfonic acid (CID 175144268) is benzene;1,3-oxazole-2-sulfonic acid.
What is the SMILES notation for benzene;1,3-oxazole-2-sulfonic acid?
The canonical SMILES for benzene;1,3-oxazole-2-sulfonic acid is O=S(=O)(O)c1ncco1.c1ccccc1.
What is the InChIKey of benzene;1,3-oxazole-2-sulfonic acid?
The InChIKey is QCRNTBOEAAWMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C3H3NO4S/c1-2-4-6-5-3-1;5-9(6,7)3-4-1-2-8-3/h1-6H;1-2H,(H,5,6,7).
What are the key properties of benzene;1,3-oxazole-2-sulfonic acid?
benzene;1,3-oxazole-2-sulfonic acid has a molecular weight of 227.24 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1,3-oxazole-2-sulfonic acid is sourced from PubChem (CID 175144268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).