[(4-methylphenyl)sulfonylmethyl-triphenyl-lambda5-phosphanyl] trifluoromethanesulfonate

C27H24F3O5PS2 — CID 12971217

IUPAC[(4-methylphenyl)sulfonylmethyl-triphenyl-lambda5-phosphanyl] trifluoromethanesulfonate
SMILESCc1ccc(S(=O)(=O)CP(OS(=O)(=O)C(F)(F)F)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H24F3O5PS2/c1-22-17-19-26(20-18-22)37(31,32)21-36(23-11-5-2-6-12-23,24-13-7-3-8-14-24,25-15-9-4-10-16-25)35-38(33,34)27(28,29)30/h2-20H,21H2,1H3
InChIKeyPWRKNJFBLQZVFW-UHFFFAOYSA-N
MW580.59 g/mol
LogP5.04
Rot. Bonds8

About [(4-methylphenyl)sulfonylmethyl-triphenyl-lambda5-phosphanyl] trifluoromethanesulfonate

[(4-methylphenyl)sulfonylmethyl-triphenyl-lambda5-phosphanyl] trifluoromethanesulfonate (PubChem CID 12971217) has the molecular formula C27H24F3O5PS2 and a molecular weight of 580.59 g/mol. Its IUPAC name is [(4-methylphenyl)sulfonylmethyl-triphenyl-lambda5-phosphanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4-methylphenyl)sulfonylmethyl-triphenyl-lambda5-phosphanyl] trifluoromethanesulfonate
PubChem CID12971217
Molecular FormulaC27H24F3O5PS2
Molecular Weight580.59 g/mol
Exact Mass580.08
IUPAC Name[(4-methylphenyl)sulfonylmethyl-triphenyl-lambda5-phosphanyl] trifluoromethanesulfonate
SMILESCc1ccc(S(=O)(=O)CP(OS(=O)(=O)C(F)(F)F)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H24F3O5PS2/c1-22-17-19-26(20-18-22)37(31,32)21-36(23-11-5-2-6-12-23,24-13-7-3-8-14-24,25-15-9-4-10-16-25)35-38(33,34)27(28,29)30/h2-20H,21H2,1H3
InChIKeyPWRKNJFBLQZVFW-UHFFFAOYSA-N
XLogP5.04
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.59
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4-methylphenyl)sulfonylmethyl-triphenyl-lambda5-phosphanyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-fluoro-4-{(E)-2-[4-(methylsulfonyl)phenyl]-2-phenylvinyl}benzene
CID 11291120
1,2-Difluoro-4-[2-(4-methanesulfonyl-phenyl)-2-phenyl-vinyl]-benzene
CID 44388897
(4-Cyclohexylphenyl)(diphenyl)sulfanium nonafluorobutane-1-sulfonate
CID 21863813
3-(Triphenylphosphonio)propane-1-sulfonic acid tosylate
CID 11272910
(4-Methylphenyl)diphenylsulfonium triflate
CID 16213832
1-[(E)-2-(4-fluorophenyl)-2-phenylethenyl]-4-methylsulfonylbenzene
CID 76327241
1,2-difluoro-4-[(E)-2-(4-methylsulfonylphenyl)-1-phenylethenyl]benzene
CID 76334478
Diphenyl(4-methylphenyl)sulfonium nonafluorobutanesulfonate
CID 21863628
Tri-p-tolylsulfonium Trifluoromethanesulfonate
CID 21863653
(4-Methylphenyl)diphenylsulfanium tridecafluorohexane-1-sulfonate
CID 23133097
Bis(4-methylphenyl)(phenyl)sulfanium tridecafluorohexane-1-sulfonate
CID 23133168
1-[2,2-Bis(4-fluorophenyl)vinyl]-4-(methylsulfonyl)benzene
CID 44388803

Frequently Asked Questions

What is the IUPAC name of [(4-methylphenyl)sulfonylmethyl-triphenyl-lambda5-phosphanyl] trifluoromethanesulfonate?
The IUPAC name of [(4-methylphenyl)sulfonylmethyl-triphenyl-lambda5-phosphanyl] trifluoromethanesulfonate (CID 12971217) is [(4-methylphenyl)sulfonylmethyl-triphenyl-lambda5-phosphanyl] trifluoromethanesulfonate.
What is the SMILES notation for [(4-methylphenyl)sulfonylmethyl-triphenyl-lambda5-phosphanyl] trifluoromethanesulfonate?
The canonical SMILES for [(4-methylphenyl)sulfonylmethyl-triphenyl-lambda5-phosphanyl] trifluoromethanesulfonate is Cc1ccc(S(=O)(=O)CP(OS(=O)(=O)C(F)(F)F)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(4-methylphenyl)sulfonylmethyl-triphenyl-lambda5-phosphanyl] trifluoromethanesulfonate?
The InChIKey is PWRKNJFBLQZVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3O5PS2/c1-22-17-19-26(20-18-22)37(31,32)21-36(23-11-5-2-6-12-23,24-13-7-3-8-14-24,25-15-9-4-10-16-25)35-38(33,34)27(28,29)30/h2-20H,21H2,1H3.
What are the key properties of [(4-methylphenyl)sulfonylmethyl-triphenyl-lambda5-phosphanyl] trifluoromethanesulfonate?
[(4-methylphenyl)sulfonylmethyl-triphenyl-lambda5-phosphanyl] trifluoromethanesulfonate has a molecular weight of 580.59 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methylphenyl)sulfonylmethyl-triphenyl-lambda5-phosphanyl] trifluoromethanesulfonate is sourced from PubChem (CID 12971217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).