[2-(4-methylphenyl)sulfonyloxy-1,3-diphenylpropan-2-yl]phosphonic acid

C22H23O6PS — CID 87815465

IUPAC[2-(4-methylphenyl)sulfonyloxy-1,3-diphenylpropan-2-yl]phosphonic acid
SMILESCc1ccc(S(=O)(=O)OC(Cc2ccccc2)(Cc2ccccc2)P(=O)(O)O)cc1
InChIInChI=1S/C22H23O6PS/c1-18-12-14-21(15-13-18)30(26,27)28-22(29(23,24)25,16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-15H,16-17H2,1H3,(H2,23,24,25)
InChIKeyAAFXPZHMYKWJQL-UHFFFAOYSA-N
MW446.46 g/mol
LogP4.06
Rot. Bonds8

About [2-(4-methylphenyl)sulfonyloxy-1,3-diphenylpropan-2-yl]phosphonic acid

[2-(4-methylphenyl)sulfonyloxy-1,3-diphenylpropan-2-yl]phosphonic acid (PubChem CID 87815465) has the molecular formula C22H23O6PS and a molecular weight of 446.46 g/mol. Its IUPAC name is [2-(4-methylphenyl)sulfonyloxy-1,3-diphenylpropan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[2-(4-methylphenyl)sulfonyloxy-1,3-diphenylpropan-2-yl]phosphonic acid
PubChem CID87815465
Molecular FormulaC22H23O6PS
Molecular Weight446.46 g/mol
Exact Mass446.10
IUPAC Name[2-(4-methylphenyl)sulfonyloxy-1,3-diphenylpropan-2-yl]phosphonic acid
SMILESCc1ccc(S(=O)(=O)OC(Cc2ccccc2)(Cc2ccccc2)P(=O)(O)O)cc1
InChIInChI=1S/C22H23O6PS/c1-18-12-14-21(15-13-18)30(26,27)28-22(29(23,24)25,16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-15H,16-17H2,1H3,(H2,23,24,25)
InChIKeyAAFXPZHMYKWJQL-UHFFFAOYSA-N
XLogP4.06
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-amino-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate
CID 57244758
aminomethyl-(4-methylphenyl)sulfonyloxyphosphinic acid
CID 90024990
(1-amino-2-phenylethyl) 4-methylbenzenesulfonate
CID 56977431
CID 172832432
CID 172832432
chloromethylbenzene;methyl 4-methylbenzenesulfonate
CID 174804366
3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate
CID 162108927
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
[cyano-(4-methylphenyl)sulfonyloxy-phenylmethyl] 4-methylbenzenesulfonate
CID 87354246
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
3-diphenylphosphorylpropyl 4-methylbenzenesulfonate
CID 10341723
(1,1,1-trifluoro-2-phenylpropan-2-yl) 4-methylbenzenesulfonate
CID 19700284
[methyl(3-phenylpropyl)amino] 4-methylbenzenesulfonate;3-phenylpropan-1-ol
CID 161089743

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)sulfonyloxy-1,3-diphenylpropan-2-yl]phosphonic acid?
The IUPAC name of [2-(4-methylphenyl)sulfonyloxy-1,3-diphenylpropan-2-yl]phosphonic acid (CID 87815465) is [2-(4-methylphenyl)sulfonyloxy-1,3-diphenylpropan-2-yl]phosphonic acid.
What is the SMILES notation for [2-(4-methylphenyl)sulfonyloxy-1,3-diphenylpropan-2-yl]phosphonic acid?
The canonical SMILES for [2-(4-methylphenyl)sulfonyloxy-1,3-diphenylpropan-2-yl]phosphonic acid is Cc1ccc(S(=O)(=O)OC(Cc2ccccc2)(Cc2ccccc2)P(=O)(O)O)cc1.
What is the InChIKey of [2-(4-methylphenyl)sulfonyloxy-1,3-diphenylpropan-2-yl]phosphonic acid?
The InChIKey is AAFXPZHMYKWJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23O6PS/c1-18-12-14-21(15-13-18)30(26,27)28-22(29(23,24)25,16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-15H,16-17H2,1H3,(H2,23,24,25).
What are the key properties of [2-(4-methylphenyl)sulfonyloxy-1,3-diphenylpropan-2-yl]phosphonic acid?
[2-(4-methylphenyl)sulfonyloxy-1,3-diphenylpropan-2-yl]phosphonic acid has a molecular weight of 446.46 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)sulfonyloxy-1,3-diphenylpropan-2-yl]phosphonic acid is sourced from PubChem (CID 87815465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).