(4-methylphenyl)sulfonylmethyl-triphenylphosphanium;trifluoromethanesulfonate

C27H24F3O5PS2 — CID 139106460

IUPAC(4-methylphenyl)sulfonylmethyl-triphenylphosphanium;trifluoromethanesulfonate
SMILESCc1ccc(S(=O)(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C26H24O2PS.CHF3O3S/c1-22-17-19-26(20-18-22)30(27,28)21-29(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25;2-1(3,4)8(5,6)7/h2-20H,21H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyGRVJENAQPPKJQE-UHFFFAOYSA-M
MW580.59 g/mol
LogP4.77
Rot. Bonds6

About (4-methylphenyl)sulfonylmethyl-triphenylphosphanium;trifluoromethanesulfonate

(4-methylphenyl)sulfonylmethyl-triphenylphosphanium;trifluoromethanesulfonate (PubChem CID 139106460) has the molecular formula C27H24F3O5PS2 and a molecular weight of 580.59 g/mol. Its IUPAC name is (4-methylphenyl)sulfonylmethyl-triphenylphosphanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methylphenyl)sulfonylmethyl-triphenylphosphanium;trifluoromethanesulfonate
PubChem CID139106460
Molecular FormulaC27H24F3O5PS2
Molecular Weight580.59 g/mol
Exact Mass580.08
IUPAC Name(4-methylphenyl)sulfonylmethyl-triphenylphosphanium;trifluoromethanesulfonate
SMILESCc1ccc(S(=O)(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C26H24O2PS.CHF3O3S/c1-22-17-19-26(20-18-22)30(27,28)21-29(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25;2-1(3,4)8(5,6)7/h2-20H,21H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyGRVJENAQPPKJQE-UHFFFAOYSA-M
XLogP4.77
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.59
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', '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-triphenylphosphanium;trifluoromethanesulfonate?
The IUPAC name of (4-methylphenyl)sulfonylmethyl-triphenylphosphanium;trifluoromethanesulfonate (CID 139106460) is (4-methylphenyl)sulfonylmethyl-triphenylphosphanium;trifluoromethanesulfonate.
What is the SMILES notation for (4-methylphenyl)sulfonylmethyl-triphenylphosphanium;trifluoromethanesulfonate?
The canonical SMILES for (4-methylphenyl)sulfonylmethyl-triphenylphosphanium;trifluoromethanesulfonate is Cc1ccc(S(=O)(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-methylphenyl)sulfonylmethyl-triphenylphosphanium;trifluoromethanesulfonate?
The InChIKey is GRVJENAQPPKJQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H24O2PS.CHF3O3S/c1-22-17-19-26(20-18-22)30(27,28)21-29(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25;2-1(3,4)8(5,6)7/h2-20H,21H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (4-methylphenyl)sulfonylmethyl-triphenylphosphanium;trifluoromethanesulfonate?
(4-methylphenyl)sulfonylmethyl-triphenylphosphanium;trifluoromethanesulfonate has a molecular weight of 580.59 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfonylmethyl-triphenylphosphanium;trifluoromethanesulfonate is sourced from PubChem (CID 139106460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).