5-ethylsulfonyl-2-(4-nitrophenyl)-1,3-benzoxazole

C15H12N2O5S — CID 11370978

IUPAC5-ethylsulfonyl-2-(4-nitrophenyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(-c3ccc([N+](=O)[O-])cc3)nc2c1
InChIInChI=1S/C15H12N2O5S/c1-2-23(20,21)12-7-8-14-13(9-12)16-15(22-14)10-3-5-11(6-4-10)17(18)19/h3-9H,2H2,1H3
InChIKeyVBTFKDIXSORFPN-UHFFFAOYSA-N
MW332.34 g/mol
LogP3.20
Rot. Bonds4

About 5-ethylsulfonyl-2-(4-nitrophenyl)-1,3-benzoxazole

5-ethylsulfonyl-2-(4-nitrophenyl)-1,3-benzoxazole (PubChem CID 11370978) has the molecular formula C15H12N2O5S and a molecular weight of 332.34 g/mol. Its IUPAC name is 5-ethylsulfonyl-2-(4-nitrophenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-ethylsulfonyl-2-(4-nitrophenyl)-1,3-benzoxazole
PubChem CID11370978
Molecular FormulaC15H12N2O5S
Molecular Weight332.34 g/mol
Exact Mass332.05
IUPAC Name5-ethylsulfonyl-2-(4-nitrophenyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(-c3ccc([N+](=O)[O-])cc3)nc2c1
InChIInChI=1S/C15H12N2O5S/c1-2-23(20,21)12-7-8-14-13(9-12)16-15(22-14)10-3-5-11(6-4-10)17(18)19/h3-9H,2H2,1H3
InChIKeyVBTFKDIXSORFPN-UHFFFAOYSA-N
XLogP3.20
TPSA103.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-2-(4-nitrophenyl)-1,3-benzoxazole?
The IUPAC name of 5-ethylsulfonyl-2-(4-nitrophenyl)-1,3-benzoxazole (CID 11370978) is 5-ethylsulfonyl-2-(4-nitrophenyl)-1,3-benzoxazole.
What is the SMILES notation for 5-ethylsulfonyl-2-(4-nitrophenyl)-1,3-benzoxazole?
The canonical SMILES for 5-ethylsulfonyl-2-(4-nitrophenyl)-1,3-benzoxazole is CCS(=O)(=O)c1ccc2oc(-c3ccc([N+](=O)[O-])cc3)nc2c1.
What is the InChIKey of 5-ethylsulfonyl-2-(4-nitrophenyl)-1,3-benzoxazole?
The InChIKey is VBTFKDIXSORFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5S/c1-2-23(20,21)12-7-8-14-13(9-12)16-15(22-14)10-3-5-11(6-4-10)17(18)19/h3-9H,2H2,1H3.
What are the key properties of 5-ethylsulfonyl-2-(4-nitrophenyl)-1,3-benzoxazole?
5-ethylsulfonyl-2-(4-nitrophenyl)-1,3-benzoxazole has a molecular weight of 332.34 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-2-(4-nitrophenyl)-1,3-benzoxazole is sourced from PubChem (CID 11370978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).