(4-hydroxyphenyl)-methyl-(naphthalen-1-ylmethyl)sulfanium;trifluoromethanesulfonate

C19H17F3O4S2 — CID 87629611

IUPAC(4-hydroxyphenyl)-methyl-(naphthalen-1-ylmethyl)sulfanium;trifluoromethanesulfonate
SMILESC[S+](Cc1cccc2ccccc12)c1ccc(O)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H16OS.CHF3O3S/c1-20(17-11-9-16(19)10-12-17)13-15-7-4-6-14-5-2-3-8-18(14)15;2-1(3,4)8(5,6)7/h2-12H,13H2,1H3;(H,5,6,7)
InChIKeyHFCNXVSLVCJTCY-UHFFFAOYSA-N
MW430.47 g/mol
LogP4.40
Rot. Bonds3

About (4-hydroxyphenyl)-methyl-(naphthalen-1-ylmethyl)sulfanium;trifluoromethanesulfonate

(4-hydroxyphenyl)-methyl-(naphthalen-1-ylmethyl)sulfanium;trifluoromethanesulfonate (PubChem CID 87629611) has the molecular formula C19H17F3O4S2 and a molecular weight of 430.47 g/mol. Its IUPAC name is (4-hydroxyphenyl)-methyl-(naphthalen-1-ylmethyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-hydroxyphenyl)-methyl-(naphthalen-1-ylmethyl)sulfanium;trifluoromethanesulfonate
PubChem CID87629611
Molecular FormulaC19H17F3O4S2
Molecular Weight430.47 g/mol
Exact Mass430.05
IUPAC Name(4-hydroxyphenyl)-methyl-(naphthalen-1-ylmethyl)sulfanium;trifluoromethanesulfonate
SMILESC[S+](Cc1cccc2ccccc12)c1ccc(O)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H16OS.CHF3O3S/c1-20(17-11-9-16(19)10-12-17)13-15-7-4-6-14-5-2-3-8-18(14)15;2-1(3,4)8(5,6)7/h2-12H,13H2,1H3;(H,5,6,7)
InChIKeyHFCNXVSLVCJTCY-UHFFFAOYSA-N
XLogP4.40
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.40
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-(naphthalen-1-ylmethyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of (4-hydroxyphenyl)-methyl-(naphthalen-1-ylmethyl)sulfanium;trifluoromethanesulfonate (CID 87629611) is (4-hydroxyphenyl)-methyl-(naphthalen-1-ylmethyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for (4-hydroxyphenyl)-methyl-(naphthalen-1-ylmethyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for (4-hydroxyphenyl)-methyl-(naphthalen-1-ylmethyl)sulfanium;trifluoromethanesulfonate is C[S+](Cc1cccc2ccccc12)c1ccc(O)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-hydroxyphenyl)-methyl-(naphthalen-1-ylmethyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is HFCNXVSLVCJTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16OS.CHF3O3S/c1-20(17-11-9-16(19)10-12-17)13-15-7-4-6-14-5-2-3-8-18(14)15;2-1(3,4)8(5,6)7/h2-12H,13H2,1H3;(H,5,6,7).
What are the key properties of (4-hydroxyphenyl)-methyl-(naphthalen-1-ylmethyl)sulfanium;trifluoromethanesulfonate?
(4-hydroxyphenyl)-methyl-(naphthalen-1-ylmethyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 430.47 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl)-methyl-(naphthalen-1-ylmethyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 87629611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).