ethyl 2-[1-(2,4,6-trimethylphenyl)phosphiran-1-ium-1-yl]acetate

C15H22O2P+ — CID 154708027

IUPACethyl 2-[1-(2,4,6-trimethylphenyl)phosphiran-1-ium-1-yl]acetate
SMILESCCOC(=O)C[P+]1(c2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C15H22O2P/c1-5-17-14(16)10-18(6-7-18)15-12(3)8-11(2)9-13(15)4/h8-9H,5-7,10H2,1-4H3/q+1
InChIKeyKSPPJSGBGDLEEX-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.83
Rot. Bonds4

About ethyl 2-[1-(2,4,6-trimethylphenyl)phosphiran-1-ium-1-yl]acetate

ethyl 2-[1-(2,4,6-trimethylphenyl)phosphiran-1-ium-1-yl]acetate (PubChem CID 154708027) has the molecular formula C15H22O2P+ and a molecular weight of 265.31 g/mol. Its IUPAC name is ethyl 2-[1-(2,4,6-trimethylphenyl)phosphiran-1-ium-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(2,4,6-trimethylphenyl)phosphiran-1-ium-1-yl]acetate
PubChem CID154708027
Molecular FormulaC15H22O2P+
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Nameethyl 2-[1-(2,4,6-trimethylphenyl)phosphiran-1-ium-1-yl]acetate
SMILESCCOC(=O)C[P+]1(c2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C15H22O2P/c1-5-17-14(16)10-18(6-7-18)15-12(3)8-11(2)9-13(15)4/h8-9H,5-7,10H2,1-4H3/q+1
InChIKeyKSPPJSGBGDLEEX-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2,4,6-trimethylphenyl)phosphiran-1-ium-1-yl]acetate?
The IUPAC name of ethyl 2-[1-(2,4,6-trimethylphenyl)phosphiran-1-ium-1-yl]acetate (CID 154708027) is ethyl 2-[1-(2,4,6-trimethylphenyl)phosphiran-1-ium-1-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(2,4,6-trimethylphenyl)phosphiran-1-ium-1-yl]acetate?
The canonical SMILES for ethyl 2-[1-(2,4,6-trimethylphenyl)phosphiran-1-ium-1-yl]acetate is CCOC(=O)C[P+]1(c2c(C)cc(C)cc2C)CC1.
What is the InChIKey of ethyl 2-[1-(2,4,6-trimethylphenyl)phosphiran-1-ium-1-yl]acetate?
The InChIKey is KSPPJSGBGDLEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2P/c1-5-17-14(16)10-18(6-7-18)15-12(3)8-11(2)9-13(15)4/h8-9H,5-7,10H2,1-4H3/q+1.
What are the key properties of ethyl 2-[1-(2,4,6-trimethylphenyl)phosphiran-1-ium-1-yl]acetate?
ethyl 2-[1-(2,4,6-trimethylphenyl)phosphiran-1-ium-1-yl]acetate has a molecular weight of 265.31 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2,4,6-trimethylphenyl)phosphiran-1-ium-1-yl]acetate is sourced from PubChem (CID 154708027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).