5-diethoxyphosphoryl-4-phenyl-5H-oxathiazole 2,2-dioxide

C12H16NO6PS — CID 122210329

IUPAC5-diethoxyphosphoryl-4-phenyl-5H-oxathiazole 2,2-dioxide
SMILESCCOP(=O)(OCC)C1OS(=O)(=O)N=C1c1ccccc1
InChIInChI=1S/C12H16NO6PS/c1-3-17-20(14,18-4-2)12-11(13-21(15,16)19-12)10-8-6-5-7-9-10/h5-9,12H,3-4H2,1-2H3
InChIKeyTZNICHXYAQZJQH-UHFFFAOYSA-N
MW333.30 g/mol
LogP2.34
Rot. Bonds6

About 5-diethoxyphosphoryl-4-phenyl-5H-oxathiazole 2,2-dioxide

5-diethoxyphosphoryl-4-phenyl-5H-oxathiazole 2,2-dioxide (PubChem CID 122210329) has the molecular formula C12H16NO6PS and a molecular weight of 333.30 g/mol. Its IUPAC name is 5-diethoxyphosphoryl-4-phenyl-5H-oxathiazole 2,2-dioxide.

Molecular Properties

Compound Name5-diethoxyphosphoryl-4-phenyl-5H-oxathiazole 2,2-dioxide
PubChem CID122210329
Molecular FormulaC12H16NO6PS
Molecular Weight333.30 g/mol
Exact Mass333.04
IUPAC Name5-diethoxyphosphoryl-4-phenyl-5H-oxathiazole 2,2-dioxide
SMILESCCOP(=O)(OCC)C1OS(=O)(=O)N=C1c1ccccc1
InChIInChI=1S/C12H16NO6PS/c1-3-17-20(14,18-4-2)12-11(13-21(15,16)19-12)10-8-6-5-7-9-10/h5-9,12H,3-4H2,1-2H3
InChIKeyTZNICHXYAQZJQH-UHFFFAOYSA-N
XLogP2.34
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis(diethoxyphosphoryl)-3,6-diphenyl-2,5-dihydropyrazine
CID 102245838
1-diethoxyphosphoryl-4-phenylbenzene
CID 12670613
4-diethoxyphosphoryl-2,6-diphenyl-4H-thiopyran
CID 12604720
1-diethoxyphosphoryl-4-(4-methylphenyl)-1H-2,3-benzoxazine
CID 23421377
[(1R,2R)-2-diethoxyphosphorylcyclopropyl]benzene
CID 13128707
2-diethoxyphosphoryl-3-methyl-5,6-diphenyl-1,2-dihydropyrazine
CID 11850908
(3S,4R)-3-diethoxyphosphoryl-5,5-dimethyl-4-phenyloxolan-2-one
CID 24766722
1-[ethoxy(phenyl)phosphoryl]-4-phenylbenzene
CID 162415122
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
(3R,5S)-3-diethoxyphosphoryl-2-methyl-5-phenyl-1,2-oxazolidine
CID 102384469
1-(diethoxyphosphorylmethyl)-4-phenyltriazole
CID 86196609
(2S,3S)-2-diethoxyphosphoryl-3-(2-methylphenyl)oxirane
CID 101084245

Frequently Asked Questions

What is the IUPAC name of 5-diethoxyphosphoryl-4-phenyl-5H-oxathiazole 2,2-dioxide?
The IUPAC name of 5-diethoxyphosphoryl-4-phenyl-5H-oxathiazole 2,2-dioxide (CID 122210329) is 5-diethoxyphosphoryl-4-phenyl-5H-oxathiazole 2,2-dioxide.
What is the SMILES notation for 5-diethoxyphosphoryl-4-phenyl-5H-oxathiazole 2,2-dioxide?
The canonical SMILES for 5-diethoxyphosphoryl-4-phenyl-5H-oxathiazole 2,2-dioxide is CCOP(=O)(OCC)C1OS(=O)(=O)N=C1c1ccccc1.
What is the InChIKey of 5-diethoxyphosphoryl-4-phenyl-5H-oxathiazole 2,2-dioxide?
The InChIKey is TZNICHXYAQZJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NO6PS/c1-3-17-20(14,18-4-2)12-11(13-21(15,16)19-12)10-8-6-5-7-9-10/h5-9,12H,3-4H2,1-2H3.
What are the key properties of 5-diethoxyphosphoryl-4-phenyl-5H-oxathiazole 2,2-dioxide?
5-diethoxyphosphoryl-4-phenyl-5H-oxathiazole 2,2-dioxide has a molecular weight of 333.30 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diethoxyphosphoryl-4-phenyl-5H-oxathiazole 2,2-dioxide is sourced from PubChem (CID 122210329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).