[(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'}

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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).