3-(2-ethyl-3H-1,2-oxazol-5-yl)benzenesulfonic acid;hydrate

C11H15NO5S — CID 172825657

IUPAC3-(2-ethyl-3H-1,2-oxazol-5-yl)benzenesulfonic acid;hydrate
SMILESCCN1CC=C(c2cccc(S(=O)(=O)O)c2)O1.O
InChIInChI=1S/C11H13NO4S.H2O/c1-2-12-7-6-11(16-12)9-4-3-5-10(8-9)17(13,14)15;/h3-6,8H,2,7H2,1H3,(H,13,14,15);1H2
InChIKeyUVBFQSNMWDRZLX-UHFFFAOYSA-N
MW273.31 g/mol
LogP0.72
Rot. Bonds3

About 3-(2-ethyl-3H-1,2-oxazol-5-yl)benzenesulfonic acid;hydrate

3-(2-ethyl-3H-1,2-oxazol-5-yl)benzenesulfonic acid;hydrate (PubChem CID 172825657) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is 3-(2-ethyl-3H-1,2-oxazol-5-yl)benzenesulfonic acid;hydrate.

Molecular Properties

Compound Name3-(2-ethyl-3H-1,2-oxazol-5-yl)benzenesulfonic acid;hydrate
PubChem CID172825657
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name3-(2-ethyl-3H-1,2-oxazol-5-yl)benzenesulfonic acid;hydrate
SMILESCCN1CC=C(c2cccc(S(=O)(=O)O)c2)O1.O
InChIInChI=1S/C11H13NO4S.H2O/c1-2-12-7-6-11(16-12)9-4-3-5-10(8-9)17(13,14)15;/h3-6,8H,2,7H2,1H3,(H,13,14,15);1H2
InChIKeyUVBFQSNMWDRZLX-UHFFFAOYSA-N
XLogP0.72
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.72
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

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CID 59935161
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CID 157436866
3-propanoylbenzenesulfonic acid
CID 148597255
3-(methylaminomethyl)benzenesulfonic acid
CID 19897302
3-(2-ethyl-5H-1,2-oxazol-5-yl)benzenesulfonic acid
CID 22448419
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CID 21150893
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CID 53218745
[4-(3-methylsulfonylphenyl)-3,6-dihydro-2H-pyridin-1-yl]phosphane
CID 145237067
2-amino-5-(3-sulfophenyl)benzenesulfonic acid
CID 152510687
3-(6-methyl-7H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)benzenesulfonic acid
CID 22944500
3-[3-[5,6-bis(3-sulfophenyl)-1,2,4-triazin-3-yl]-6-(3-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonic acid
CID 122392165

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-3H-1,2-oxazol-5-yl)benzenesulfonic acid;hydrate?
The IUPAC name of 3-(2-ethyl-3H-1,2-oxazol-5-yl)benzenesulfonic acid;hydrate (CID 172825657) is 3-(2-ethyl-3H-1,2-oxazol-5-yl)benzenesulfonic acid;hydrate.
What is the SMILES notation for 3-(2-ethyl-3H-1,2-oxazol-5-yl)benzenesulfonic acid;hydrate?
The canonical SMILES for 3-(2-ethyl-3H-1,2-oxazol-5-yl)benzenesulfonic acid;hydrate is CCN1CC=C(c2cccc(S(=O)(=O)O)c2)O1.O.
What is the InChIKey of 3-(2-ethyl-3H-1,2-oxazol-5-yl)benzenesulfonic acid;hydrate?
The InChIKey is UVBFQSNMWDRZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S.H2O/c1-2-12-7-6-11(16-12)9-4-3-5-10(8-9)17(13,14)15;/h3-6,8H,2,7H2,1H3,(H,13,14,15);1H2.
What are the key properties of 3-(2-ethyl-3H-1,2-oxazol-5-yl)benzenesulfonic acid;hydrate?
3-(2-ethyl-3H-1,2-oxazol-5-yl)benzenesulfonic acid;hydrate has a molecular weight of 273.31 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-3H-1,2-oxazol-5-yl)benzenesulfonic acid;hydrate is sourced from PubChem (CID 172825657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).