methyl 2-[(4-methylphenyl)sulfonyloxy-triphenyl-λ5-phosphanyl]acetate

C28H27O5PS — CID 12066018

IUPACmethyl 2-[(4-methylphenyl)sulfonyloxy-triphenyl-λ5-phosphanyl]acetate
SMILESCOC(=O)CP(OS(=O)(=O)c1ccc(C)cc1)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H27O5PS/c1-23-18-20-27(21-19-23)35(30,31)33-34(22-28(29)32-2,24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-21H,22H2,1-2H3
InChIKeyZBCNJDMKLINIFM-UHFFFAOYSA-N
MW506.56 g/mol
LogP4.32
Rot. Bonds8

About methyl 2-[(4-methylphenyl)sulfonyloxy-triphenyl-λ5-phosphanyl]acetate

methyl 2-[(4-methylphenyl)sulfonyloxy-triphenyl-λ5-phosphanyl]acetate (PubChem CID 12066018) has the molecular formula C28H27O5PS and a molecular weight of 506.56 g/mol. Its IUPAC name is methyl 2-[(4-methylphenyl)sulfonyloxy-triphenyl-λ5-phosphanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-methylphenyl)sulfonyloxy-triphenyl-λ5-phosphanyl]acetate
PubChem CID12066018
Molecular FormulaC28H27O5PS
Molecular Weight506.56 g/mol
Exact Mass506.13
IUPAC Namemethyl 2-[(4-methylphenyl)sulfonyloxy-triphenyl-λ5-phosphanyl]acetate
SMILESCOC(=O)CP(OS(=O)(=O)c1ccc(C)cc1)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H27O5PS/c1-23-18-20-27(21-19-23)35(30,31)33-34(22-28(29)32-2,24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-21H,22H2,1-2H3
InChIKeyZBCNJDMKLINIFM-UHFFFAOYSA-N
XLogP4.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[(4-methoxycarbonylphenyl)-(4-methylphenyl)sulfonyloxy-diphenyl-λ5-phosphanyl]ethyl-(4-methylphenyl)sulfonyloxy-diphenyl-λ5-phosphanyl]benzoate
CID 88626451
[dimethyl(diphenyl)-λ5-phosphanyl] 4-methylbenzenesulfonate
CID 71368115
dimethyl 5-[methyl-(4-methylphenyl)sulfonyloxy-diphenyl-lambda5-phosphanyl]benzene-1,3-dicarboxylate
CID 14548452
methyl 2-[(2-chloroacetyl)oxy-triphenyl-λ5-phosphanyl]acetate
CID 12066016
methyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate
CID 10378536
CID 172832432
CID 172832432
4-methylbenzenesulfonic acid;methyl 2-(benzylamino)acetate
CID 175384581
9-(4-methylphenyl)sulfonyloxyfluorene-9-carboxylic acid
CID 56696858
2-[(4-methylphenyl)sulfonyloxyamino]benzoic acid
CID 15210078
methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034566
methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxybutanoate
CID 11049688
(4-methylphenyl)sulfonyl 2-hydroxyacetate
CID 154101157

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylphenyl)sulfonyloxy-triphenyl-λ5-phosphanyl]acetate?
The IUPAC name of methyl 2-[(4-methylphenyl)sulfonyloxy-triphenyl-λ5-phosphanyl]acetate (CID 12066018) is methyl 2-[(4-methylphenyl)sulfonyloxy-triphenyl-λ5-phosphanyl]acetate.
What is the SMILES notation for methyl 2-[(4-methylphenyl)sulfonyloxy-triphenyl-λ5-phosphanyl]acetate?
The canonical SMILES for methyl 2-[(4-methylphenyl)sulfonyloxy-triphenyl-λ5-phosphanyl]acetate is COC(=O)CP(OS(=O)(=O)c1ccc(C)cc1)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-[(4-methylphenyl)sulfonyloxy-triphenyl-λ5-phosphanyl]acetate?
The InChIKey is ZBCNJDMKLINIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27O5PS/c1-23-18-20-27(21-19-23)35(30,31)33-34(22-28(29)32-2,24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-21H,22H2,1-2H3.
What are the key properties of methyl 2-[(4-methylphenyl)sulfonyloxy-triphenyl-λ5-phosphanyl]acetate?
methyl 2-[(4-methylphenyl)sulfonyloxy-triphenyl-λ5-phosphanyl]acetate has a molecular weight of 506.56 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylphenyl)sulfonyloxy-triphenyl-λ5-phosphanyl]acetate is sourced from PubChem (CID 12066018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).