1-diethoxyphosphoryl-2-(2-ethylsulfonylpropan-2-ylsulfonyl)butane

C13H29O7PS2 — CID 87251968

IUPAC1-diethoxyphosphoryl-2-(2-ethylsulfonylpropan-2-ylsulfonyl)butane
SMILESCCOP(=O)(CC(CC)S(=O)(=O)C(C)(C)S(=O)(=O)CC)OCC
InChIInChI=1S/C13H29O7PS2/c1-7-12(11-21(14,19-8-2)20-9-3)23(17,18)13(5,6)22(15,16)10-4/h12H,7-11H2,1-6H3
InChIKeyAYHQRJTVHITSCL-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.62
Rot. Bonds11

About 1-diethoxyphosphoryl-2-(2-ethylsulfonylpropan-2-ylsulfonyl)butane

1-diethoxyphosphoryl-2-(2-ethylsulfonylpropan-2-ylsulfonyl)butane (PubChem CID 87251968) has the molecular formula C13H29O7PS2 and a molecular weight of 392.48 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-2-(2-ethylsulfonylpropan-2-ylsulfonyl)butane.

Molecular Properties

Compound Name1-diethoxyphosphoryl-2-(2-ethylsulfonylpropan-2-ylsulfonyl)butane
PubChem CID87251968
Molecular FormulaC13H29O7PS2
Molecular Weight392.48 g/mol
Exact Mass392.11
IUPAC Name1-diethoxyphosphoryl-2-(2-ethylsulfonylpropan-2-ylsulfonyl)butane
SMILESCCOP(=O)(CC(CC)S(=O)(=O)C(C)(C)S(=O)(=O)CC)OCC
InChIInChI=1S/C13H29O7PS2/c1-7-12(11-21(14,19-8-2)20-9-3)23(17,18)13(5,6)22(15,16)10-4/h12H,7-11H2,1-6H3
InChIKeyAYHQRJTVHITSCL-UHFFFAOYSA-N
XLogP2.62
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-diethoxyphosphoryl-2-(2-ethylsulfonylpropan-2-ylsulfonyl)butane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-2-(2-ethylsulfonylpropan-2-ylsulfonyl)butane?
The IUPAC name of 1-diethoxyphosphoryl-2-(2-ethylsulfonylpropan-2-ylsulfonyl)butane (CID 87251968) is 1-diethoxyphosphoryl-2-(2-ethylsulfonylpropan-2-ylsulfonyl)butane.
What is the SMILES notation for 1-diethoxyphosphoryl-2-(2-ethylsulfonylpropan-2-ylsulfonyl)butane?
The canonical SMILES for 1-diethoxyphosphoryl-2-(2-ethylsulfonylpropan-2-ylsulfonyl)butane is CCOP(=O)(CC(CC)S(=O)(=O)C(C)(C)S(=O)(=O)CC)OCC.
What is the InChIKey of 1-diethoxyphosphoryl-2-(2-ethylsulfonylpropan-2-ylsulfonyl)butane?
The InChIKey is AYHQRJTVHITSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29O7PS2/c1-7-12(11-21(14,19-8-2)20-9-3)23(17,18)13(5,6)22(15,16)10-4/h12H,7-11H2,1-6H3.
What are the key properties of 1-diethoxyphosphoryl-2-(2-ethylsulfonylpropan-2-ylsulfonyl)butane?
1-diethoxyphosphoryl-2-(2-ethylsulfonylpropan-2-ylsulfonyl)butane has a molecular weight of 392.48 g/mol, XLogP of 2.62, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-2-(2-ethylsulfonylpropan-2-ylsulfonyl)butane is sourced from PubChem (CID 87251968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).