4-(2-methylphenoxy)-1,3,2,4λ5-dioxathiaphosphetane 4-oxide

C7H7O4PS — CID 70637086

IUPAC4-(2-methylphenoxy)-1,3,2,4λ5-dioxathiaphosphetane 4-oxide
SMILESCc1ccccc1OP1(=O)OSO1
InChIInChI=1S/C7H7O4PS/c1-6-4-2-3-5-7(6)9-12(8)10-13-11-12/h2-5H,1H3
InChIKeyUTXYDZUGYZTVOW-UHFFFAOYSA-N
MW218.17 g/mol
LogP3.09
Rot. Bonds2

About 4-(2-methylphenoxy)-1,3,2,4λ5-dioxathiaphosphetane 4-oxide

4-(2-methylphenoxy)-1,3,2,4λ5-dioxathiaphosphetane 4-oxide (PubChem CID 70637086) has the molecular formula C7H7O4PS and a molecular weight of 218.17 g/mol. Its IUPAC name is 4-(2-methylphenoxy)-1,3,2,4λ5-dioxathiaphosphetane 4-oxide.

Molecular Properties

Compound Name4-(2-methylphenoxy)-1,3,2,4λ5-dioxathiaphosphetane 4-oxide
PubChem CID70637086
Molecular FormulaC7H7O4PS
Molecular Weight218.17 g/mol
Exact Mass217.98
IUPAC Name4-(2-methylphenoxy)-1,3,2,4λ5-dioxathiaphosphetane 4-oxide
SMILESCc1ccccc1OP1(=O)OSO1
InChIInChI=1S/C7H7O4PS/c1-6-4-2-3-5-7(6)9-12(8)10-13-11-12/h2-5H,1H3
InChIKeyUTXYDZUGYZTVOW-UHFFFAOYSA-N
XLogP3.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenoxy)-1,3,2,4λ5-dioxathiaphosphetane 4-oxide?
The IUPAC name of 4-(2-methylphenoxy)-1,3,2,4λ5-dioxathiaphosphetane 4-oxide (CID 70637086) is 4-(2-methylphenoxy)-1,3,2,4λ5-dioxathiaphosphetane 4-oxide.
What is the SMILES notation for 4-(2-methylphenoxy)-1,3,2,4λ5-dioxathiaphosphetane 4-oxide?
The canonical SMILES for 4-(2-methylphenoxy)-1,3,2,4λ5-dioxathiaphosphetane 4-oxide is Cc1ccccc1OP1(=O)OSO1.
What is the InChIKey of 4-(2-methylphenoxy)-1,3,2,4λ5-dioxathiaphosphetane 4-oxide?
The InChIKey is UTXYDZUGYZTVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7O4PS/c1-6-4-2-3-5-7(6)9-12(8)10-13-11-12/h2-5H,1H3.
What are the key properties of 4-(2-methylphenoxy)-1,3,2,4λ5-dioxathiaphosphetane 4-oxide?
4-(2-methylphenoxy)-1,3,2,4λ5-dioxathiaphosphetane 4-oxide has a molecular weight of 218.17 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenoxy)-1,3,2,4λ5-dioxathiaphosphetane 4-oxide is sourced from PubChem (CID 70637086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).