1-[[diazo(ethylsulfonyl)methyl]-ethoxyphosphoryl]oxyethane

C7H15N2O5PS — CID 126586567

IUPAC1-[[diazo(ethylsulfonyl)methyl]-ethoxyphosphoryl]oxyethane
SMILESCCOP(=O)(OCC)C(=[N+]=[N-])S(=O)(=O)CC
InChIInChI=1S/C7H15N2O5PS/c1-4-13-15(10,14-5-2)7(9-8)16(11,12)6-3/h4-6H2,1-3H3
InChIKeyXIOQLLHBAWMQCQ-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.27
Rot. Bonds6

About 1-[[diazo(ethylsulfonyl)methyl]-ethoxyphosphoryl]oxyethane

1-[[diazo(ethylsulfonyl)methyl]-ethoxyphosphoryl]oxyethane (PubChem CID 126586567) has the molecular formula C7H15N2O5PS and a molecular weight of 270.25 g/mol. Its IUPAC name is 1-[[diazo(ethylsulfonyl)methyl]-ethoxyphosphoryl]oxyethane.

Molecular Properties

Compound Name1-[[diazo(ethylsulfonyl)methyl]-ethoxyphosphoryl]oxyethane
PubChem CID126586567
Molecular FormulaC7H15N2O5PS
Molecular Weight270.25 g/mol
Exact Mass270.04
IUPAC Name1-[[diazo(ethylsulfonyl)methyl]-ethoxyphosphoryl]oxyethane
SMILESCCOP(=O)(OCC)C(=[N+]=[N-])S(=O)(=O)CC
InChIInChI=1S/C7H15N2O5PS/c1-4-13-15(10,14-5-2)7(9-8)16(11,12)6-3/h4-6H2,1-3H3
InChIKeyXIOQLLHBAWMQCQ-UHFFFAOYSA-N
XLogP1.27
TPSA106.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[diazo(ethylsulfonyl)methyl]-ethoxyphosphoryl]oxyethane?
The IUPAC name of 1-[[diazo(ethylsulfonyl)methyl]-ethoxyphosphoryl]oxyethane (CID 126586567) is 1-[[diazo(ethylsulfonyl)methyl]-ethoxyphosphoryl]oxyethane.
What is the SMILES notation for 1-[[diazo(ethylsulfonyl)methyl]-ethoxyphosphoryl]oxyethane?
The canonical SMILES for 1-[[diazo(ethylsulfonyl)methyl]-ethoxyphosphoryl]oxyethane is CCOP(=O)(OCC)C(=[N+]=[N-])S(=O)(=O)CC.
What is the InChIKey of 1-[[diazo(ethylsulfonyl)methyl]-ethoxyphosphoryl]oxyethane?
The InChIKey is XIOQLLHBAWMQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N2O5PS/c1-4-13-15(10,14-5-2)7(9-8)16(11,12)6-3/h4-6H2,1-3H3.
What are the key properties of 1-[[diazo(ethylsulfonyl)methyl]-ethoxyphosphoryl]oxyethane?
1-[[diazo(ethylsulfonyl)methyl]-ethoxyphosphoryl]oxyethane has a molecular weight of 270.25 g/mol, XLogP of 1.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[diazo(ethylsulfonyl)methyl]-ethoxyphosphoryl]oxyethane is sourced from PubChem (CID 126586567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).