dimethyl 2-[butyl(triphenyl)-λ5-phosphanyl]oxysulfonylbenzene-1,4-dicarboxylate

C32H33O7PS — CID 139649733

IUPACdimethyl 2-[butyl(triphenyl)-λ5-phosphanyl]oxysulfonylbenzene-1,4-dicarboxylate
SMILESCCCCP(OS(=O)(=O)c1cc(C(=O)OC)ccc1C(=O)OC)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H33O7PS/c1-4-5-23-40(26-15-9-6-10-16-26,27-17-11-7-12-18-27,28-19-13-8-14-20-28)39-41(35,36)30-24-25(31(33)37-2)21-22-29(30)32(34)38-3/h6-22,24H,4-5,23H2,1-3H3
InChIKeyHZWICDWNVVIAON-UHFFFAOYSA-N
MW592.65 g/mol
LogP5.21
Rot. Bonds11

About dimethyl 2-[butyl(triphenyl)-λ5-phosphanyl]oxysulfonylbenzene-1,4-dicarboxylate

dimethyl 2-[butyl(triphenyl)-λ5-phosphanyl]oxysulfonylbenzene-1,4-dicarboxylate (PubChem CID 139649733) has the molecular formula C32H33O7PS and a molecular weight of 592.65 g/mol. Its IUPAC name is dimethyl 2-[butyl(triphenyl)-λ5-phosphanyl]oxysulfonylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[butyl(triphenyl)-λ5-phosphanyl]oxysulfonylbenzene-1,4-dicarboxylate
PubChem CID139649733
Molecular FormulaC32H33O7PS
Molecular Weight592.65 g/mol
Exact Mass592.17
IUPAC Namedimethyl 2-[butyl(triphenyl)-λ5-phosphanyl]oxysulfonylbenzene-1,4-dicarboxylate
SMILESCCCCP(OS(=O)(=O)c1cc(C(=O)OC)ccc1C(=O)OC)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H33O7PS/c1-4-5-23-40(26-15-9-6-10-16-26,27-17-11-7-12-18-27,28-19-13-8-14-20-28)39-41(35,36)30-24-25(31(33)37-2)21-22-29(30)32(34)38-3/h6-22,24H,4-5,23H2,1-3H3
InChIKeyHZWICDWNVVIAON-UHFFFAOYSA-N
XLogP5.21
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.65
LogP ≤ 55.21
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 2-[1-aminopropan-2-yl(methyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 119982418
methyl benzoate;pentane
CID 142510193
dimethyl 2-[2-(ethylamino)ethylsulfamoyl]benzene-1,4-dicarboxylate
CID 119973483
dimethyl 2-isocyanatosulfonylbenzene-1,4-dicarboxylate
CID 12802659
dimethyl 2-(4-benzoylpiperazin-1-yl)sulfonylbenzene-1,4-dicarboxylate
CID 55352650
dimethyl 2-[(2-propylsulfonylbenzoyl)amino]benzene-1,4-dicarboxylate
CID 17224739
dimethyl 2-[(3,4-dimethylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 26952290
dimethyl 2-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]benzene-1,4-dicarboxylate
CID 55488153
dimethyl 2-propylbenzene-1,4-dicarboxylate
CID 161443646
dimethyl 2-[(3-iodo-4-methylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 26950536
dimethyl 2-[[2-(2-methylanilino)-2-oxoethyl]-propylsulfamoyl]benzene-1,4-dicarboxylate
CID 55352515

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[butyl(triphenyl)-λ5-phosphanyl]oxysulfonylbenzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[butyl(triphenyl)-λ5-phosphanyl]oxysulfonylbenzene-1,4-dicarboxylate (CID 139649733) is dimethyl 2-[butyl(triphenyl)-λ5-phosphanyl]oxysulfonylbenzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[butyl(triphenyl)-λ5-phosphanyl]oxysulfonylbenzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[butyl(triphenyl)-λ5-phosphanyl]oxysulfonylbenzene-1,4-dicarboxylate is CCCCP(OS(=O)(=O)c1cc(C(=O)OC)ccc1C(=O)OC)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of dimethyl 2-[butyl(triphenyl)-λ5-phosphanyl]oxysulfonylbenzene-1,4-dicarboxylate?
The InChIKey is HZWICDWNVVIAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33O7PS/c1-4-5-23-40(26-15-9-6-10-16-26,27-17-11-7-12-18-27,28-19-13-8-14-20-28)39-41(35,36)30-24-25(31(33)37-2)21-22-29(30)32(34)38-3/h6-22,24H,4-5,23H2,1-3H3.
What are the key properties of dimethyl 2-[butyl(triphenyl)-λ5-phosphanyl]oxysulfonylbenzene-1,4-dicarboxylate?
dimethyl 2-[butyl(triphenyl)-λ5-phosphanyl]oxysulfonylbenzene-1,4-dicarboxylate has a molecular weight of 592.65 g/mol, XLogP of 5.21, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[butyl(triphenyl)-λ5-phosphanyl]oxysulfonylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 139649733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).