(4-hydroxyphenyl)-methyl-[(2-methylphenyl)methyl]sulfanium;trifluoromethanesulfonate

C16H17F3O4S2 — CID 87629763

IUPAC(4-hydroxyphenyl)-methyl-[(2-methylphenyl)methyl]sulfanium;trifluoromethanesulfonate
SMILESCc1ccccc1C[S+](C)c1ccc(O)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H16OS.CHF3O3S/c1-12-5-3-4-6-13(12)11-17(2)15-9-7-14(16)8-10-15;2-1(3,4)8(5,6)7/h3-10H,11H2,1-2H3;(H,5,6,7)
InChIKeyGHBWHFQCCGTKIH-UHFFFAOYSA-N
MW394.44 g/mol
LogP3.56
Rot. Bonds3

About (4-hydroxyphenyl)-methyl-[(2-methylphenyl)methyl]sulfanium;trifluoromethanesulfonate

(4-hydroxyphenyl)-methyl-[(2-methylphenyl)methyl]sulfanium;trifluoromethanesulfonate (PubChem CID 87629763) has the molecular formula C16H17F3O4S2 and a molecular weight of 394.44 g/mol. Its IUPAC name is (4-hydroxyphenyl)-methyl-[(2-methylphenyl)methyl]sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-hydroxyphenyl)-methyl-[(2-methylphenyl)methyl]sulfanium;trifluoromethanesulfonate
PubChem CID87629763
Molecular FormulaC16H17F3O4S2
Molecular Weight394.44 g/mol
Exact Mass394.05
IUPAC Name(4-hydroxyphenyl)-methyl-[(2-methylphenyl)methyl]sulfanium;trifluoromethanesulfonate
SMILESCc1ccccc1C[S+](C)c1ccc(O)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H16OS.CHF3O3S/c1-12-5-3-4-6-13(12)11-17(2)15-9-7-14(16)8-10-15;2-1(3,4)8(5,6)7/h3-10H,11H2,1-2H3;(H,5,6,7)
InChIKeyGHBWHFQCCGTKIH-UHFFFAOYSA-N
XLogP3.56
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', '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-hydroxyphenyl)-methyl-[(2-methylphenyl)methyl]sulfanium;trifluoromethanesulfonate?
The IUPAC name of (4-hydroxyphenyl)-methyl-[(2-methylphenyl)methyl]sulfanium;trifluoromethanesulfonate (CID 87629763) is (4-hydroxyphenyl)-methyl-[(2-methylphenyl)methyl]sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for (4-hydroxyphenyl)-methyl-[(2-methylphenyl)methyl]sulfanium;trifluoromethanesulfonate?
The canonical SMILES for (4-hydroxyphenyl)-methyl-[(2-methylphenyl)methyl]sulfanium;trifluoromethanesulfonate is Cc1ccccc1C[S+](C)c1ccc(O)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-hydroxyphenyl)-methyl-[(2-methylphenyl)methyl]sulfanium;trifluoromethanesulfonate?
The InChIKey is GHBWHFQCCGTKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16OS.CHF3O3S/c1-12-5-3-4-6-13(12)11-17(2)15-9-7-14(16)8-10-15;2-1(3,4)8(5,6)7/h3-10H,11H2,1-2H3;(H,5,6,7).
What are the key properties of (4-hydroxyphenyl)-methyl-[(2-methylphenyl)methyl]sulfanium;trifluoromethanesulfonate?
(4-hydroxyphenyl)-methyl-[(2-methylphenyl)methyl]sulfanium;trifluoromethanesulfonate has a molecular weight of 394.44 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl)-methyl-[(2-methylphenyl)methyl]sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 87629763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).