sodium;3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate;hydrobromide

C21H20BrNaO5PS+ — CID 158929034

IUPACsodium;3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate;hydrobromide
SMILESBr.COC(=O)C[P+](c1ccccc1)(c1ccccc1)c1cccc(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C21H19O5PS.BrH.Na/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;1H;/q;;+1
InChIKeyRTYMEPJNLWTSCD-UHFFFAOYSA-N
MW518.32 g/mol
LogP-0.36
Rot. Bonds6

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

sodium;3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate;hydrobromide (PubChem CID 158929034) has the molecular formula C21H20BrNaO5PS+ and a molecular weight of 518.32 g/mol. Its IUPAC name is sodium;3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate;hydrobromide.

Molecular Properties

Compound Namesodium;3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate;hydrobromide
PubChem CID158929034
Molecular FormulaC21H20BrNaO5PS+
Molecular Weight518.32 g/mol
Exact Mass516.98
IUPAC Namesodium;3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate;hydrobromide
SMILESBr.COC(=O)C[P+](c1ccccc1)(c1ccccc1)c1cccc(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C21H19O5PS.BrH.Na/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;1H;/q;;+1
InChIKeyRTYMEPJNLWTSCD-UHFFFAOYSA-N
XLogP-0.36
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.32
LogP ≤ 5-0.36
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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Related Compounds

3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate
CID 25137222
sodium 3-triphenylphosphaniumylbenzenesulfonate
CID 102467828
trisodium;3-[[(E)-but-2-enyl]-bis(3-sulfonatophenyl)phosphaniumyl]benzenesulfonate
CID 102596450
[2-(methoxymethoxy)-2-oxoethyl]-triphenylphosphanium
CID 23119083
benzene-1,3-dicarboxylic acid;benzenesulfonate;benzyl(triphenyl)phosphanium
CID 157102760
(3-methoxy-3-oxopropyl)-triphenylphosphanium
CID 6332300
[(3Z,6Z,9Z)-14-methoxy-14-oxotetradeca-3,6,9-trienyl]-triphenylphosphanium;4-methylbenzenesulfonate
CID 10723113
methyl 3-amino-3-(benzenesulfonyl)propanoate
CID 174645699
tris(carboxymethyl(triphenyl)phosphanium);ruthenium
CID 154640778
(2-oxo-3-triphenylphosphaniumylpropyl)-triphenylphosphanium;dihydrobromide
CID 126957206
(4-methoxy-4-oxobutyl)-triphenylphosphanium
CID 11015715
(5-methoxy-5-oxopentyl)-triphenylphosphanium
CID 3630851

Frequently Asked Questions

What is the IUPAC name of sodium;3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate;hydrobromide?
The IUPAC name of sodium;3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate;hydrobromide (CID 158929034) is sodium;3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate;hydrobromide.
What is the SMILES notation for sodium;3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate;hydrobromide?
The canonical SMILES for sodium;3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate;hydrobromide is Br.COC(=O)C[P+](c1ccccc1)(c1ccccc1)c1cccc(S(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium;3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate;hydrobromide?
The InChIKey is RTYMEPJNLWTSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19O5PS.BrH.Na/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;1H;/q;;+1.
What are the key properties of sodium;3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate;hydrobromide?
sodium;3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate;hydrobromide has a molecular weight of 518.32 g/mol, XLogP of -0.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate;hydrobromide is sourced from PubChem (CID 158929034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).