3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate

C21H19O5PS — CID 25137222

IUPAC3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate
SMILESCOC(=O)C[P+](c1ccccc1)(c1ccccc1)c1cccc(S(=O)(=O)[O-])c1
InChIInChI=1S/C21H19O5PS/c1-26-21(22)16-27(17-9-4-2-5-10-17,18-11-6-3-7-12-18)19-13-8-14-20(15-19)28(23,24)25/h2-15H,16H2,1H3
InChIKeyPBOTXDRMPWAHQZ-UHFFFAOYSA-N
MW414.42 g/mol
LogP2.06
Rot. Bonds6

About 3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate

3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate (PubChem CID 25137222) has the molecular formula C21H19O5PS and a molecular weight of 414.42 g/mol. Its IUPAC name is 3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate.

Molecular Properties

Compound Name3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate
PubChem CID25137222
Molecular FormulaC21H19O5PS
Molecular Weight414.42 g/mol
Exact Mass414.07
IUPAC Name3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate
SMILESCOC(=O)C[P+](c1ccccc1)(c1ccccc1)c1cccc(S(=O)(=O)[O-])c1
InChIInChI=1S/C21H19O5PS/c1-26-21(22)16-27(17-9-4-2-5-10-17,18-11-6-3-7-12-18)19-13-8-14-20(15-19)28(23,24)25/h2-15H,16H2,1H3
InChIKeyPBOTXDRMPWAHQZ-UHFFFAOYSA-N
XLogP2.06
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate?
The IUPAC name of 3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate (CID 25137222) is 3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate.
What is the SMILES notation for 3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate?
The canonical SMILES for 3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate is COC(=O)C[P+](c1ccccc1)(c1ccccc1)c1cccc(S(=O)(=O)[O-])c1.
What is the InChIKey of 3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate?
The InChIKey is PBOTXDRMPWAHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19O5PS/c1-26-21(22)16-27(17-9-4-2-5-10-17,18-11-6-3-7-12-18)19-13-8-14-20(15-19)28(23,24)25/h2-15H,16H2,1H3.
What are the key properties of 3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate?
3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate has a molecular weight of 414.42 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate is sourced from PubChem (CID 25137222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).