(4-tert-butyl-5-hydroxynaphthalen-1-yl)-dimethylsulfanium;trifluoromethanesulfonate

C17H21F3O4S2 — CID 160680512

IUPAC(4-tert-butyl-5-hydroxynaphthalen-1-yl)-dimethylsulfanium;trifluoromethanesulfonate
SMILESC[S+](C)c1ccc(C(C)(C)C)c2c(O)cccc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H20OS.CHF3O3S/c1-16(2,3)12-9-10-14(18(4)5)11-7-6-8-13(17)15(11)12;2-1(3,4)8(5,6)7/h6-10H,1-5H3;(H,5,6,7)
InChIKeyROBRSXBKAVSRIZ-UHFFFAOYSA-N
MW410.48 g/mol
LogP4.13
Rot. Bonds1

About (4-tert-butyl-5-hydroxynaphthalen-1-yl)-dimethylsulfanium;trifluoromethanesulfonate

(4-tert-butyl-5-hydroxynaphthalen-1-yl)-dimethylsulfanium;trifluoromethanesulfonate (PubChem CID 160680512) has the molecular formula C17H21F3O4S2 and a molecular weight of 410.48 g/mol. Its IUPAC name is (4-tert-butyl-5-hydroxynaphthalen-1-yl)-dimethylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-tert-butyl-5-hydroxynaphthalen-1-yl)-dimethylsulfanium;trifluoromethanesulfonate
PubChem CID160680512
Molecular FormulaC17H21F3O4S2
Molecular Weight410.48 g/mol
Exact Mass410.08
IUPAC Name(4-tert-butyl-5-hydroxynaphthalen-1-yl)-dimethylsulfanium;trifluoromethanesulfonate
SMILESC[S+](C)c1ccc(C(C)(C)C)c2c(O)cccc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H20OS.CHF3O3S/c1-16(2,3)12-9-10-14(18(4)5)11-7-6-8-13(17)15(11)12;2-1(3,4)8(5,6)7/h6-10H,1-5H3;(H,5,6,7)
InChIKeyROBRSXBKAVSRIZ-UHFFFAOYSA-N
XLogP4.13
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.13
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-tert-butyl-5-hydroxynaphthalen-1-yl)-dimethylsulfanium;trifluoromethanesulfonate?
The IUPAC name of (4-tert-butyl-5-hydroxynaphthalen-1-yl)-dimethylsulfanium;trifluoromethanesulfonate (CID 160680512) is (4-tert-butyl-5-hydroxynaphthalen-1-yl)-dimethylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for (4-tert-butyl-5-hydroxynaphthalen-1-yl)-dimethylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for (4-tert-butyl-5-hydroxynaphthalen-1-yl)-dimethylsulfanium;trifluoromethanesulfonate is C[S+](C)c1ccc(C(C)(C)C)c2c(O)cccc12.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-tert-butyl-5-hydroxynaphthalen-1-yl)-dimethylsulfanium;trifluoromethanesulfonate?
The InChIKey is ROBRSXBKAVSRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20OS.CHF3O3S/c1-16(2,3)12-9-10-14(18(4)5)11-7-6-8-13(17)15(11)12;2-1(3,4)8(5,6)7/h6-10H,1-5H3;(H,5,6,7).
What are the key properties of (4-tert-butyl-5-hydroxynaphthalen-1-yl)-dimethylsulfanium;trifluoromethanesulfonate?
(4-tert-butyl-5-hydroxynaphthalen-1-yl)-dimethylsulfanium;trifluoromethanesulfonate has a molecular weight of 410.48 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-5-hydroxynaphthalen-1-yl)-dimethylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 160680512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).