dimethyl 5-[methyl-(4-methylphenyl)sulfonyloxy-diphenyl-lambda5-phosphanyl]benzene-1,3-dicarboxylate

C30H29O7PS — CID 14548452

IUPACdimethyl 5-[methyl-(4-methylphenyl)sulfonyloxy-diphenyl-lambda5-phosphanyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(P(C)(OS(=O)(=O)c2ccc(C)cc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C30H29O7PS/c1-22-15-17-28(18-16-22)39(33,34)37-38(4,25-11-7-5-8-12-25,26-13-9-6-10-14-26)27-20-23(29(31)35-2)19-24(21-27)30(32)36-3/h5-21H,1-4H3
InChIKeyUBXXFHLNQHCXGI-UHFFFAOYSA-N
MW564.60 g/mol
LogP4.35
Rot. Bonds8

About dimethyl 5-[methyl-(4-methylphenyl)sulfonyloxy-diphenyl-lambda5-phosphanyl]benzene-1,3-dicarboxylate

dimethyl 5-[methyl-(4-methylphenyl)sulfonyloxy-diphenyl-lambda5-phosphanyl]benzene-1,3-dicarboxylate (PubChem CID 14548452) has the molecular formula C30H29O7PS and a molecular weight of 564.60 g/mol. Its IUPAC name is dimethyl 5-[methyl-(4-methylphenyl)sulfonyloxy-diphenyl-lambda5-phosphanyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[methyl-(4-methylphenyl)sulfonyloxy-diphenyl-lambda5-phosphanyl]benzene-1,3-dicarboxylate
PubChem CID14548452
Molecular FormulaC30H29O7PS
Molecular Weight564.60 g/mol
Exact Mass564.14
IUPAC Namedimethyl 5-[methyl-(4-methylphenyl)sulfonyloxy-diphenyl-lambda5-phosphanyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(P(C)(OS(=O)(=O)c2ccc(C)cc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C30H29O7PS/c1-22-15-17-28(18-16-22)39(33,34)37-38(4,25-11-7-5-8-12-25,26-13-9-6-10-14-26)27-20-23(29(31)35-2)19-24(21-27)30(32)36-3/h5-21H,1-4H3
InChIKeyUBXXFHLNQHCXGI-UHFFFAOYSA-N
XLogP4.35
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.60
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
methyl 2-[(4-methylphenyl)sulfonyloxy-triphenyl-λ5-phosphanyl]acetate
CID 12066018
methyl 4-(4-methylphenyl)sulfonyloxynaphthalene-2-carboxylate
CID 11013717
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
methyl 2-tert-butyl-6-(4-methylphenyl)sulfonyloxypyridine-4-carboxylate
CID 135067691
methyl benzoate;sulfuryl dichloride;toluene
CID 162034075
(4-methoxycarbonylphenyl)methyl-(4-methylphenyl)sulfonyloxy-diphenylphosphanium
CID 88618237
dibenzyl 5-aminobenzene-1,3-dicarboxylate;4-methylbenzenesulfonic acid
CID 131720818
4-methoxycarbonyl-6-methyl-2-(4-methylphenyl)sulfonyloxybenzene-1,3-dicarboxylic acid
CID 174480719
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[methyl-(4-methylphenyl)sulfonyloxy-diphenyl-lambda5-phosphanyl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[methyl-(4-methylphenyl)sulfonyloxy-diphenyl-lambda5-phosphanyl]benzene-1,3-dicarboxylate (CID 14548452) is dimethyl 5-[methyl-(4-methylphenyl)sulfonyloxy-diphenyl-lambda5-phosphanyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[methyl-(4-methylphenyl)sulfonyloxy-diphenyl-lambda5-phosphanyl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[methyl-(4-methylphenyl)sulfonyloxy-diphenyl-lambda5-phosphanyl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(P(C)(OS(=O)(=O)c2ccc(C)cc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of dimethyl 5-[methyl-(4-methylphenyl)sulfonyloxy-diphenyl-lambda5-phosphanyl]benzene-1,3-dicarboxylate?
The InChIKey is UBXXFHLNQHCXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29O7PS/c1-22-15-17-28(18-16-22)39(33,34)37-38(4,25-11-7-5-8-12-25,26-13-9-6-10-14-26)27-20-23(29(31)35-2)19-24(21-27)30(32)36-3/h5-21H,1-4H3.
What are the key properties of dimethyl 5-[methyl-(4-methylphenyl)sulfonyloxy-diphenyl-lambda5-phosphanyl]benzene-1,3-dicarboxylate?
dimethyl 5-[methyl-(4-methylphenyl)sulfonyloxy-diphenyl-lambda5-phosphanyl]benzene-1,3-dicarboxylate has a molecular weight of 564.60 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[methyl-(4-methylphenyl)sulfonyloxy-diphenyl-lambda5-phosphanyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 14548452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).