2-(2-oxo-1,3-benzoxazol-3-yl)ethyl methanesulfonate

C10H11NO5S — CID 19418949

IUPAC2-(2-oxo-1,3-benzoxazol-3-yl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCn1c(=O)oc2ccccc21
InChIInChI=1S/C10H11NO5S/c1-17(13,14)15-7-6-11-8-4-2-3-5-9(8)16-10(11)12/h2-5H,6-7H2,1H3
InChIKeyXUEZJCGJEFCVSJ-UHFFFAOYSA-N
MW257.27 g/mol
LogP0.57
Rot. Bonds4

About 2-(2-oxo-1,3-benzoxazol-3-yl)ethyl methanesulfonate

2-(2-oxo-1,3-benzoxazol-3-yl)ethyl methanesulfonate (PubChem CID 19418949) has the molecular formula C10H11NO5S and a molecular weight of 257.27 g/mol. Its IUPAC name is 2-(2-oxo-1,3-benzoxazol-3-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(2-oxo-1,3-benzoxazol-3-yl)ethyl methanesulfonate
PubChem CID19418949
Molecular FormulaC10H11NO5S
Molecular Weight257.27 g/mol
Exact Mass257.04
IUPAC Name2-(2-oxo-1,3-benzoxazol-3-yl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCn1c(=O)oc2ccccc21
InChIInChI=1S/C10H11NO5S/c1-17(13,14)15-7-6-11-8-4-2-3-5-9(8)16-10(11)12/h2-5H,6-7H2,1H3
InChIKeyXUEZJCGJEFCVSJ-UHFFFAOYSA-N
XLogP0.57
TPSA78.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-oxo-1,3-benzoxazol-3-yl)ethyl acetate
CID 142790595
3-[3-(2-methoxyethylamino)propyl]-1,3-benzoxazol-2-one
CID 62564028
(2-oxo-1,3-benzoxazol-3-yl)methanesulfonamide
CID 69238074
3-(2-oxo-1,3-benzoxazol-3-yl)propanenitrile
CID 2799290
3-[2-(4-chloro-3-methylphenoxy)ethyl]-1,3-benzoxazol-2-one
CID 33276536
3-(5-bromopentyl)-1,3-benzoxazol-2-one
CID 24806895
2-(2-oxo-1,3-benzoxazol-3-yl)ethyl 3-methyl-2-phenylpentanoate
CID 55569185
3-[3-(cyclopentylamino)propyl]-1,3-benzoxazol-2-one
CID 55087544
3-[2-(butylamino)ethyl]-1,3-benzoxazol-2-one
CID 60765754
3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801664
3-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]ethyl]-1,3-benzoxazol-2-one
CID 46573434
(2-amino-2-oxo-1-phenylethyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 42932220

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-1,3-benzoxazol-3-yl)ethyl methanesulfonate?
The IUPAC name of 2-(2-oxo-1,3-benzoxazol-3-yl)ethyl methanesulfonate (CID 19418949) is 2-(2-oxo-1,3-benzoxazol-3-yl)ethyl methanesulfonate.
What is the SMILES notation for 2-(2-oxo-1,3-benzoxazol-3-yl)ethyl methanesulfonate?
The canonical SMILES for 2-(2-oxo-1,3-benzoxazol-3-yl)ethyl methanesulfonate is CS(=O)(=O)OCCn1c(=O)oc2ccccc21.
What is the InChIKey of 2-(2-oxo-1,3-benzoxazol-3-yl)ethyl methanesulfonate?
The InChIKey is XUEZJCGJEFCVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5S/c1-17(13,14)15-7-6-11-8-4-2-3-5-9(8)16-10(11)12/h2-5H,6-7H2,1H3.
What are the key properties of 2-(2-oxo-1,3-benzoxazol-3-yl)ethyl methanesulfonate?
2-(2-oxo-1,3-benzoxazol-3-yl)ethyl methanesulfonate has a molecular weight of 257.27 g/mol, XLogP of 0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-1,3-benzoxazol-3-yl)ethyl methanesulfonate is sourced from PubChem (CID 19418949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).