4-[(5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]oxathiolane 2,2-dioxide

C7H13O7PS — CID 172548167

IUPAC4-[(5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]oxathiolane 2,2-dioxide
SMILESCC1COP(=O)(OC2COS(=O)(=O)C2)OC1
InChIInChI=1S/C7H13O7PS/c1-6-2-11-15(8,12-3-6)14-7-4-13-16(9,10)5-7/h6-7H,2-5H2,1H3
InChIKeyGAARZKLAYCZBIW-UHFFFAOYSA-N
MW272.21 g/mol
LogP0.52
Rot. Bonds2

About 4-[(5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]oxathiolane 2,2-dioxide

4-[(5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]oxathiolane 2,2-dioxide (PubChem CID 172548167) has the molecular formula C7H13O7PS and a molecular weight of 272.21 g/mol. Its IUPAC name is 4-[(5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]oxathiolane 2,2-dioxide.

Molecular Properties

Compound Name4-[(5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]oxathiolane 2,2-dioxide
PubChem CID172548167
Molecular FormulaC7H13O7PS
Molecular Weight272.21 g/mol
Exact Mass272.01
IUPAC Name4-[(5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]oxathiolane 2,2-dioxide
SMILESCC1COP(=O)(OC2COS(=O)(=O)C2)OC1
InChIInChI=1S/C7H13O7PS/c1-6-2-11-15(8,12-3-6)14-7-4-13-16(9,10)5-7/h6-7H,2-5H2,1H3
InChIKeyGAARZKLAYCZBIW-UHFFFAOYSA-N
XLogP0.52
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]oxathiolane 2,2-dioxide?
The IUPAC name of 4-[(5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]oxathiolane 2,2-dioxide (CID 172548167) is 4-[(5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]oxathiolane 2,2-dioxide.
What is the SMILES notation for 4-[(5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]oxathiolane 2,2-dioxide?
The canonical SMILES for 4-[(5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]oxathiolane 2,2-dioxide is CC1COP(=O)(OC2COS(=O)(=O)C2)OC1.
What is the InChIKey of 4-[(5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]oxathiolane 2,2-dioxide?
The InChIKey is GAARZKLAYCZBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O7PS/c1-6-2-11-15(8,12-3-6)14-7-4-13-16(9,10)5-7/h6-7H,2-5H2,1H3.
What are the key properties of 4-[(5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]oxathiolane 2,2-dioxide?
4-[(5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]oxathiolane 2,2-dioxide has a molecular weight of 272.21 g/mol, XLogP of 0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]oxathiolane 2,2-dioxide is sourced from PubChem (CID 172548167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).