(4-methoxycarbonylphenyl)methyl-(4-methylphenyl)sulfonyloxy-diphenylphosphanium

C28H26O5PS+ — CID 88618237

IUPAC(4-methoxycarbonylphenyl)methyl-(4-methylphenyl)sulfonyloxy-diphenylphosphanium
SMILESCOC(=O)c1ccc(C[P+](OS(=O)(=O)c2ccc(C)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H26O5PS/c1-22-13-19-27(20-14-22)35(30,31)33-34(25-9-5-3-6-10-25,26-11-7-4-8-12-26)21-23-15-17-24(18-16-23)28(29)32-2/h3-20H,21H2,1-2H3/q+1
InChIKeyNWABUSYMGYBMKY-UHFFFAOYSA-N
MW505.55 g/mol
LogP5.27
Rot. Bonds8

About (4-methoxycarbonylphenyl)methyl-(4-methylphenyl)sulfonyloxy-diphenylphosphanium

(4-methoxycarbonylphenyl)methyl-(4-methylphenyl)sulfonyloxy-diphenylphosphanium (PubChem CID 88618237) has the molecular formula C28H26O5PS+ and a molecular weight of 505.55 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)methyl-(4-methylphenyl)sulfonyloxy-diphenylphosphanium.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)methyl-(4-methylphenyl)sulfonyloxy-diphenylphosphanium
PubChem CID88618237
Molecular FormulaC28H26O5PS+
Molecular Weight505.55 g/mol
Exact Mass505.12
IUPAC Name(4-methoxycarbonylphenyl)methyl-(4-methylphenyl)sulfonyloxy-diphenylphosphanium
SMILESCOC(=O)c1ccc(C[P+](OS(=O)(=O)c2ccc(C)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H26O5PS/c1-22-13-19-27(20-14-22)35(30,31)33-34(25-9-5-3-6-10-25,26-11-7-4-8-12-26)21-23-15-17-24(18-16-23)28(29)32-2/h3-20H,21H2,1-2H3/q+1
InChIKeyNWABUSYMGYBMKY-UHFFFAOYSA-N
XLogP5.27
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.55
LogP ≤ 55.27
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

bis((4-methoxycarbonylphenyl)methyl-triphenylphosphanium);dibromide;hydrate
CID 139074272
methyl 4-[2-[(4-methoxycarbonylphenyl)-(4-methylphenyl)sulfonyloxy-diphenyl-λ5-phosphanyl]ethyl-(4-methylphenyl)sulfonyloxy-diphenyl-λ5-phosphanyl]benzoate
CID 88626451
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
methyl benzoate;sulfuryl dichloride;toluene
CID 162034075
methyl 4-methylbenzoate
CID 7455
methyl 4-methylbenzoate
CID 91113291
methyl 4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxymethyl]benzoate
CID 8843545
(4-methoxycarbonylphenyl)-triphenylphosphanium
CID 19810472
methyl 2-[(benzylamino)methyl]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297994
methyl 4-[1-(4-methylphenyl)pentan-2-yl]benzoate
CID 70909503
(4-methoxycarbonylphenyl)-(4-methylphenyl)-phenylsulfanium
CID 164747030
(4-methoxycarbonylphenyl)-methyl-diphenylphosphanium
CID 19831324

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl)methyl-(4-methylphenyl)sulfonyloxy-diphenylphosphanium?
The IUPAC name of (4-methoxycarbonylphenyl)methyl-(4-methylphenyl)sulfonyloxy-diphenylphosphanium (CID 88618237) is (4-methoxycarbonylphenyl)methyl-(4-methylphenyl)sulfonyloxy-diphenylphosphanium.
What is the SMILES notation for (4-methoxycarbonylphenyl)methyl-(4-methylphenyl)sulfonyloxy-diphenylphosphanium?
The canonical SMILES for (4-methoxycarbonylphenyl)methyl-(4-methylphenyl)sulfonyloxy-diphenylphosphanium is COC(=O)c1ccc(C[P+](OS(=O)(=O)c2ccc(C)cc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl)methyl-(4-methylphenyl)sulfonyloxy-diphenylphosphanium?
The InChIKey is NWABUSYMGYBMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O5PS/c1-22-13-19-27(20-14-22)35(30,31)33-34(25-9-5-3-6-10-25,26-11-7-4-8-12-26)21-23-15-17-24(18-16-23)28(29)32-2/h3-20H,21H2,1-2H3/q+1.
What are the key properties of (4-methoxycarbonylphenyl)methyl-(4-methylphenyl)sulfonyloxy-diphenylphosphanium?
(4-methoxycarbonylphenyl)methyl-(4-methylphenyl)sulfonyloxy-diphenylphosphanium has a molecular weight of 505.55 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)methyl-(4-methylphenyl)sulfonyloxy-diphenylphosphanium is sourced from PubChem (CID 88618237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).