2-(2-chloro-1,3-oxazol-4-yl)ethanesulfonic acid

C5H6ClNO4S — CID 164851669

IUPAC2-(2-chloro-1,3-oxazol-4-yl)ethanesulfonic acid
SMILESO=S(=O)(O)CCc1coc(Cl)n1
InChIInChI=1S/C5H6ClNO4S/c6-5-7-4(3-11-5)1-2-12(8,9)10/h3H,1-2H2,(H,8,9,10)
InChIKeyJCKWLHFABAQBCM-UHFFFAOYSA-N
MW211.63 g/mol
LogP0.76
Rot. Bonds3

About 2-(2-chloro-1,3-oxazol-4-yl)ethanesulfonic acid

2-(2-chloro-1,3-oxazol-4-yl)ethanesulfonic acid (PubChem CID 164851669) has the molecular formula C5H6ClNO4S and a molecular weight of 211.63 g/mol. Its IUPAC name is 2-(2-chloro-1,3-oxazol-4-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(2-chloro-1,3-oxazol-4-yl)ethanesulfonic acid
PubChem CID164851669
Molecular FormulaC5H6ClNO4S
Molecular Weight211.63 g/mol
Exact Mass210.97
IUPAC Name2-(2-chloro-1,3-oxazol-4-yl)ethanesulfonic acid
SMILESO=S(=O)(O)CCc1coc(Cl)n1
InChIInChI=1S/C5H6ClNO4S/c6-5-7-4(3-11-5)1-2-12(8,9)10/h3H,1-2H2,(H,8,9,10)
InChIKeyJCKWLHFABAQBCM-UHFFFAOYSA-N
XLogP0.76
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.63
LogP ≤ 50.76
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 2-(2-chloro-1,3-oxazol-4-yl)ethanesulfonic acid?
The IUPAC name of 2-(2-chloro-1,3-oxazol-4-yl)ethanesulfonic acid (CID 164851669) is 2-(2-chloro-1,3-oxazol-4-yl)ethanesulfonic acid.
What is the SMILES notation for 2-(2-chloro-1,3-oxazol-4-yl)ethanesulfonic acid?
The canonical SMILES for 2-(2-chloro-1,3-oxazol-4-yl)ethanesulfonic acid is O=S(=O)(O)CCc1coc(Cl)n1.
What is the InChIKey of 2-(2-chloro-1,3-oxazol-4-yl)ethanesulfonic acid?
The InChIKey is JCKWLHFABAQBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClNO4S/c6-5-7-4(3-11-5)1-2-12(8,9)10/h3H,1-2H2,(H,8,9,10).
What are the key properties of 2-(2-chloro-1,3-oxazol-4-yl)ethanesulfonic acid?
2-(2-chloro-1,3-oxazol-4-yl)ethanesulfonic acid has a molecular weight of 211.63 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-1,3-oxazol-4-yl)ethanesulfonic acid is sourced from PubChem (CID 164851669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).