1,3-oxazol-4-ylmethyl methanesulfonate;hydrochloride

C5H8ClNO4S — CID 118140173

IUPAC1,3-oxazol-4-ylmethyl methanesulfonate;hydrochloride
SMILESCS(=O)(=O)OCc1cocn1.Cl
InChIInChI=1S/C5H7NO4S.ClH/c1-11(7,8)10-3-5-2-9-4-6-5;/h2,4H,3H2,1H3;1H
InChIKeyXKZKGUQZQPRMGF-UHFFFAOYSA-N
MW213.64 g/mol
LogP0.57
Rot. Bonds3

About 1,3-oxazol-4-ylmethyl methanesulfonate;hydrochloride

1,3-oxazol-4-ylmethyl methanesulfonate;hydrochloride (PubChem CID 118140173) has the molecular formula C5H8ClNO4S and a molecular weight of 213.64 g/mol. Its IUPAC name is 1,3-oxazol-4-ylmethyl methanesulfonate;hydrochloride.

Molecular Properties

Compound Name1,3-oxazol-4-ylmethyl methanesulfonate;hydrochloride
PubChem CID118140173
Molecular FormulaC5H8ClNO4S
Molecular Weight213.64 g/mol
Exact Mass212.99
IUPAC Name1,3-oxazol-4-ylmethyl methanesulfonate;hydrochloride
SMILESCS(=O)(=O)OCc1cocn1.Cl
InChIInChI=1S/C5H7NO4S.ClH/c1-11(7,8)10-3-5-2-9-4-6-5;/h2,4H,3H2,1H3;1H
InChIKeyXKZKGUQZQPRMGF-UHFFFAOYSA-N
XLogP0.57
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.64
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-oxazol-4-ylmethyl methanesulfonate;hydrochloride?
The IUPAC name of 1,3-oxazol-4-ylmethyl methanesulfonate;hydrochloride (CID 118140173) is 1,3-oxazol-4-ylmethyl methanesulfonate;hydrochloride.
What is the SMILES notation for 1,3-oxazol-4-ylmethyl methanesulfonate;hydrochloride?
The canonical SMILES for 1,3-oxazol-4-ylmethyl methanesulfonate;hydrochloride is CS(=O)(=O)OCc1cocn1.Cl.
What is the InChIKey of 1,3-oxazol-4-ylmethyl methanesulfonate;hydrochloride?
The InChIKey is XKZKGUQZQPRMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO4S.ClH/c1-11(7,8)10-3-5-2-9-4-6-5;/h2,4H,3H2,1H3;1H.
What are the key properties of 1,3-oxazol-4-ylmethyl methanesulfonate;hydrochloride?
1,3-oxazol-4-ylmethyl methanesulfonate;hydrochloride has a molecular weight of 213.64 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-oxazol-4-ylmethyl methanesulfonate;hydrochloride is sourced from PubChem (CID 118140173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).