[2-oxo-3-(2-phenylethyl)-1,3-benzoxazol-4-yl] 2-methylbenzenesulfonate

C22H19NO5S — CID 162671744

IUPAC[2-oxo-3-(2-phenylethyl)-1,3-benzoxazol-4-yl] 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)Oc1cccc2oc(=O)n(CCc3ccccc3)c12
InChIInChI=1S/C22H19NO5S/c1-16-8-5-6-13-20(16)29(25,26)28-19-12-7-11-18-21(19)23(22(24)27-18)15-14-17-9-3-2-4-10-17/h2-13H,14-15H2,1H3
InChIKeyHLMWLMYFYJULIT-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.91
Rot. Bonds6

About [2-oxo-3-(2-phenylethyl)-1,3-benzoxazol-4-yl] 2-methylbenzenesulfonate

[2-oxo-3-(2-phenylethyl)-1,3-benzoxazol-4-yl] 2-methylbenzenesulfonate (PubChem CID 162671744) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is [2-oxo-3-(2-phenylethyl)-1,3-benzoxazol-4-yl] 2-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-oxo-3-(2-phenylethyl)-1,3-benzoxazol-4-yl] 2-methylbenzenesulfonate
PubChem CID162671744
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC Name[2-oxo-3-(2-phenylethyl)-1,3-benzoxazol-4-yl] 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)Oc1cccc2oc(=O)n(CCc3ccccc3)c12
InChIInChI=1S/C22H19NO5S/c1-16-8-5-6-13-20(16)29(25,26)28-19-12-7-11-18-21(19)23(22(24)27-18)15-14-17-9-3-2-4-10-17/h2-13H,14-15H2,1H3
InChIKeyHLMWLMYFYJULIT-UHFFFAOYSA-N
XLogP3.91
TPSA78.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.91
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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Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(2-phenylethyl)-1,3-benzoxazol-4-yl] 2-methylbenzenesulfonate?
The IUPAC name of [2-oxo-3-(2-phenylethyl)-1,3-benzoxazol-4-yl] 2-methylbenzenesulfonate (CID 162671744) is [2-oxo-3-(2-phenylethyl)-1,3-benzoxazol-4-yl] 2-methylbenzenesulfonate.
What is the SMILES notation for [2-oxo-3-(2-phenylethyl)-1,3-benzoxazol-4-yl] 2-methylbenzenesulfonate?
The canonical SMILES for [2-oxo-3-(2-phenylethyl)-1,3-benzoxazol-4-yl] 2-methylbenzenesulfonate is Cc1ccccc1S(=O)(=O)Oc1cccc2oc(=O)n(CCc3ccccc3)c12.
What is the InChIKey of [2-oxo-3-(2-phenylethyl)-1,3-benzoxazol-4-yl] 2-methylbenzenesulfonate?
The InChIKey is HLMWLMYFYJULIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5S/c1-16-8-5-6-13-20(16)29(25,26)28-19-12-7-11-18-21(19)23(22(24)27-18)15-14-17-9-3-2-4-10-17/h2-13H,14-15H2,1H3.
What are the key properties of [2-oxo-3-(2-phenylethyl)-1,3-benzoxazol-4-yl] 2-methylbenzenesulfonate?
[2-oxo-3-(2-phenylethyl)-1,3-benzoxazol-4-yl] 2-methylbenzenesulfonate has a molecular weight of 409.46 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(2-phenylethyl)-1,3-benzoxazol-4-yl] 2-methylbenzenesulfonate is sourced from PubChem (CID 162671744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).