4,5-bis(diphenylphosphoryl)pentyl 4-methylbenzenesulfonate

C36H36O5P2S — CID 14592200

IUPAC4,5-bis(diphenylphosphoryl)pentyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC(CP(=O)(c2ccccc2)c2ccccc2)P(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H36O5P2S/c1-30-24-26-36(27-25-30)44(39,40)41-28-14-23-35(43(38,33-19-10-4-11-20-33)34-21-12-5-13-22-34)29-42(37,31-15-6-2-7-16-31)32-17-8-3-9-18-32/h2-13,15-22,24-27,35H,14,23,28-29H2,1H3
InChIKeyLRTFCIAEWJPJBW-UHFFFAOYSA-N
MW642.69 g/mol
LogP6.88
Rot. Bonds13

About 4,5-bis(diphenylphosphoryl)pentyl 4-methylbenzenesulfonate

4,5-bis(diphenylphosphoryl)pentyl 4-methylbenzenesulfonate (PubChem CID 14592200) has the molecular formula C36H36O5P2S and a molecular weight of 642.69 g/mol. Its IUPAC name is 4,5-bis(diphenylphosphoryl)pentyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4,5-bis(diphenylphosphoryl)pentyl 4-methylbenzenesulfonate
PubChem CID14592200
Molecular FormulaC36H36O5P2S
Molecular Weight642.69 g/mol
Exact Mass642.18
IUPAC Name4,5-bis(diphenylphosphoryl)pentyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC(CP(=O)(c2ccccc2)c2ccccc2)P(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H36O5P2S/c1-30-24-26-36(27-25-30)44(39,40)41-28-14-23-35(43(38,33-19-10-4-11-20-33)34-21-12-5-13-22-34)29-42(37,31-15-6-2-7-16-31)32-17-8-3-9-18-32/h2-13,15-22,24-27,35H,14,23,28-29H2,1H3
InChIKeyLRTFCIAEWJPJBW-UHFFFAOYSA-N
XLogP6.88
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.69
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-diphenylphosphorylpropyl 4-methylbenzenesulfonate
CID 10341723
4-aminopentyl 4-methylbenzenesulfonate
CID 139903943
phenyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate
CID 22111694
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
[(10S)-10,11-difluoroundecyl] 4-methylbenzenesulfonate
CID 132990181
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687
3-trityloxypropyl 4-methylbenzenesulfonate
CID 24824425
3-propan-2-yloxypropyl 4-methylbenzenesulfonate
CID 87407021
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
3-pyridin-1-ium-1-ylpropyl 4-methylbenzenesulfonate
CID 88637088
[(E)-5-phenylpent-4-enyl] 4-methylbenzenesulfonate
CID 19837254

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(diphenylphosphoryl)pentyl 4-methylbenzenesulfonate?
The IUPAC name of 4,5-bis(diphenylphosphoryl)pentyl 4-methylbenzenesulfonate (CID 14592200) is 4,5-bis(diphenylphosphoryl)pentyl 4-methylbenzenesulfonate.
What is the SMILES notation for 4,5-bis(diphenylphosphoryl)pentyl 4-methylbenzenesulfonate?
The canonical SMILES for 4,5-bis(diphenylphosphoryl)pentyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCC(CP(=O)(c2ccccc2)c2ccccc2)P(=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4,5-bis(diphenylphosphoryl)pentyl 4-methylbenzenesulfonate?
The InChIKey is LRTFCIAEWJPJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36O5P2S/c1-30-24-26-36(27-25-30)44(39,40)41-28-14-23-35(43(38,33-19-10-4-11-20-33)34-21-12-5-13-22-34)29-42(37,31-15-6-2-7-16-31)32-17-8-3-9-18-32/h2-13,15-22,24-27,35H,14,23,28-29H2,1H3.
What are the key properties of 4,5-bis(diphenylphosphoryl)pentyl 4-methylbenzenesulfonate?
4,5-bis(diphenylphosphoryl)pentyl 4-methylbenzenesulfonate has a molecular weight of 642.69 g/mol, XLogP of 6.88, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(diphenylphosphoryl)pentyl 4-methylbenzenesulfonate is sourced from PubChem (CID 14592200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).