5,5-dimethyl-2-(methylsulfonylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide

C7H15O5PS — CID 23415596

IUPAC5,5-dimethyl-2-(methylsulfonylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESCC1(C)COP(=O)(CS(C)(=O)=O)OC1
InChIInChI=1S/C7H15O5PS/c1-7(2)4-11-13(8,12-5-7)6-14(3,9)10/h4-6H2,1-3H3
InChIKeyOGNCUSZNSRSBIG-UHFFFAOYSA-N
MW242.23 g/mol
LogP1.25
Rot. Bonds2

About 5,5-dimethyl-2-(methylsulfonylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide

5,5-dimethyl-2-(methylsulfonylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide (PubChem CID 23415596) has the molecular formula C7H15O5PS and a molecular weight of 242.23 g/mol. Its IUPAC name is 5,5-dimethyl-2-(methylsulfonylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide.

Molecular Properties

Compound Name5,5-dimethyl-2-(methylsulfonylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide
PubChem CID23415596
Molecular FormulaC7H15O5PS
Molecular Weight242.23 g/mol
Exact Mass242.04
IUPAC Name5,5-dimethyl-2-(methylsulfonylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESCC1(C)COP(=O)(CS(C)(=O)=O)OC1
InChIInChI=1S/C7H15O5PS/c1-7(2)4-11-13(8,12-5-7)6-14(3,9)10/h4-6H2,1-3H3
InChIKeyOGNCUSZNSRSBIG-UHFFFAOYSA-N
XLogP1.25
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5,5-dimethyl-2-(methylsulfonylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide 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 5,5-dimethyl-2-(methylsulfonylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide?
The IUPAC name of 5,5-dimethyl-2-(methylsulfonylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide (CID 23415596) is 5,5-dimethyl-2-(methylsulfonylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide.
What is the SMILES notation for 5,5-dimethyl-2-(methylsulfonylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide?
The canonical SMILES for 5,5-dimethyl-2-(methylsulfonylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide is CC1(C)COP(=O)(CS(C)(=O)=O)OC1.
What is the InChIKey of 5,5-dimethyl-2-(methylsulfonylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide?
The InChIKey is OGNCUSZNSRSBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15O5PS/c1-7(2)4-11-13(8,12-5-7)6-14(3,9)10/h4-6H2,1-3H3.
What are the key properties of 5,5-dimethyl-2-(methylsulfonylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide?
5,5-dimethyl-2-(methylsulfonylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide has a molecular weight of 242.23 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(methylsulfonylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide is sourced from PubChem (CID 23415596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).