[benzhydryl(1-diphenylphosphanylethenyl)phosphanyl] methanesulfonate

C28H26O3P2S — CID 88702042

IUPAC[benzhydryl(1-diphenylphosphanylethenyl)phosphanyl] methanesulfonate
SMILESC=C(P(c1ccccc1)c1ccccc1)P(OS(C)(=O)=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26O3P2S/c1-23(32(26-19-11-5-12-20-26)27-21-13-6-14-22-27)33(31-34(2,29)30)28(24-15-7-3-8-16-24)25-17-9-4-10-18-25/h3-22,28H,1H2,2H3
InChIKeySGWNVAJNHXRCML-UHFFFAOYSA-N
MW504.53 g/mol
LogP6.75
Rot. Bonds9

About [benzhydryl(1-diphenylphosphanylethenyl)phosphanyl] methanesulfonate

[benzhydryl(1-diphenylphosphanylethenyl)phosphanyl] methanesulfonate (PubChem CID 88702042) has the molecular formula C28H26O3P2S and a molecular weight of 504.53 g/mol. Its IUPAC name is [benzhydryl(1-diphenylphosphanylethenyl)phosphanyl] methanesulfonate.

Molecular Properties

Compound Name[benzhydryl(1-diphenylphosphanylethenyl)phosphanyl] methanesulfonate
PubChem CID88702042
Molecular FormulaC28H26O3P2S
Molecular Weight504.53 g/mol
Exact Mass504.11
IUPAC Name[benzhydryl(1-diphenylphosphanylethenyl)phosphanyl] methanesulfonate
SMILESC=C(P(c1ccccc1)c1ccccc1)P(OS(C)(=O)=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26O3P2S/c1-23(32(26-19-11-5-12-20-26)27-21-13-6-14-22-27)33(31-34(2,29)30)28(24-15-7-3-8-16-24)25-17-9-4-10-18-25/h3-22,28H,1H2,2H3
InChIKeySGWNVAJNHXRCML-UHFFFAOYSA-N
XLogP6.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.53
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [benzhydryl(1-diphenylphosphanylethenyl)phosphanyl] methanesulfonate?
The IUPAC name of [benzhydryl(1-diphenylphosphanylethenyl)phosphanyl] methanesulfonate (CID 88702042) is [benzhydryl(1-diphenylphosphanylethenyl)phosphanyl] methanesulfonate.
What is the SMILES notation for [benzhydryl(1-diphenylphosphanylethenyl)phosphanyl] methanesulfonate?
The canonical SMILES for [benzhydryl(1-diphenylphosphanylethenyl)phosphanyl] methanesulfonate is C=C(P(c1ccccc1)c1ccccc1)P(OS(C)(=O)=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of [benzhydryl(1-diphenylphosphanylethenyl)phosphanyl] methanesulfonate?
The InChIKey is SGWNVAJNHXRCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O3P2S/c1-23(32(26-19-11-5-12-20-26)27-21-13-6-14-22-27)33(31-34(2,29)30)28(24-15-7-3-8-16-24)25-17-9-4-10-18-25/h3-22,28H,1H2,2H3.
What are the key properties of [benzhydryl(1-diphenylphosphanylethenyl)phosphanyl] methanesulfonate?
[benzhydryl(1-diphenylphosphanylethenyl)phosphanyl] methanesulfonate has a molecular weight of 504.53 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [benzhydryl(1-diphenylphosphanylethenyl)phosphanyl] methanesulfonate is sourced from PubChem (CID 88702042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).