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

C7H13O6PS — CID 172548142

IUPAC4-[(5-methyl-1,3,2-dioxaphosphinan-2-yl)oxy]oxathiolane 2,2-dioxide
SMILESCC1COP(OC2COS(=O)(=O)C2)OC1
InChIInChI=1S/C7H13O6PS/c1-6-2-10-14(11-3-6)13-7-4-12-15(8,9)5-7/h6-7H,2-5H2,1H3
InChIKeyJGWAKLAFDFGJIN-UHFFFAOYSA-N
MW256.22 g/mol
LogP0.64
Rot. Bonds2

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

4-[(5-methyl-1,3,2-dioxaphosphinan-2-yl)oxy]oxathiolane 2,2-dioxide (PubChem CID 172548142) has the molecular formula C7H13O6PS and a molecular weight of 256.22 g/mol. Its IUPAC name is 4-[(5-methyl-1,3,2-dioxaphosphinan-2-yl)oxy]oxathiolane 2,2-dioxide.

Molecular Properties

Compound Name4-[(5-methyl-1,3,2-dioxaphosphinan-2-yl)oxy]oxathiolane 2,2-dioxide
PubChem CID172548142
Molecular FormulaC7H13O6PS
Molecular Weight256.22 g/mol
Exact Mass256.02
IUPAC Name4-[(5-methyl-1,3,2-dioxaphosphinan-2-yl)oxy]oxathiolane 2,2-dioxide
SMILESCC1COP(OC2COS(=O)(=O)C2)OC1
InChIInChI=1S/C7H13O6PS/c1-6-2-10-14(11-3-6)13-7-4-12-15(8,9)5-7/h6-7H,2-5H2,1H3
InChIKeyJGWAKLAFDFGJIN-UHFFFAOYSA-N
XLogP0.64
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-1,3,2-dioxaphosphinan-2-yl)oxy]oxathiolane 2,2-dioxide?
The IUPAC name of 4-[(5-methyl-1,3,2-dioxaphosphinan-2-yl)oxy]oxathiolane 2,2-dioxide (CID 172548142) is 4-[(5-methyl-1,3,2-dioxaphosphinan-2-yl)oxy]oxathiolane 2,2-dioxide.
What is the SMILES notation for 4-[(5-methyl-1,3,2-dioxaphosphinan-2-yl)oxy]oxathiolane 2,2-dioxide?
The canonical SMILES for 4-[(5-methyl-1,3,2-dioxaphosphinan-2-yl)oxy]oxathiolane 2,2-dioxide is CC1COP(OC2COS(=O)(=O)C2)OC1.
What is the InChIKey of 4-[(5-methyl-1,3,2-dioxaphosphinan-2-yl)oxy]oxathiolane 2,2-dioxide?
The InChIKey is JGWAKLAFDFGJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O6PS/c1-6-2-10-14(11-3-6)13-7-4-12-15(8,9)5-7/h6-7H,2-5H2,1H3.
What are the key properties of 4-[(5-methyl-1,3,2-dioxaphosphinan-2-yl)oxy]oxathiolane 2,2-dioxide?
4-[(5-methyl-1,3,2-dioxaphosphinan-2-yl)oxy]oxathiolane 2,2-dioxide has a molecular weight of 256.22 g/mol, XLogP of 0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1,3,2-dioxaphosphinan-2-yl)oxy]oxathiolane 2,2-dioxide is sourced from PubChem (CID 172548142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).