(4-hydroxyphenyl)-methyl-(naphthalen-1-ylmethyl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate

C21H21F3O5S2 — CID 159517207

IUPAC(4-hydroxyphenyl)-methyl-(naphthalen-1-ylmethyl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate
SMILESC[S+](Cc1cccc2ccccc12)c1ccc(O)cc1.O=S(=O)([O-])C(F)(F)C(F)CO
InChIInChI=1S/C18H16OS.C3H5F3O4S/c1-20(17-11-9-16(19)10-12-17)13-15-7-4-6-14-5-2-3-8-18(14)15;4-2(1-7)3(5,6)11(8,9)10/h2-12H,13H2,1H3;2,7H,1H2,(H,8,9,10)
InChIKeyMBIUZJKLKRFPBC-UHFFFAOYSA-N
MW474.52 g/mol
LogP3.81
Rot. Bonds6

About (4-hydroxyphenyl)-methyl-(naphthalen-1-ylmethyl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate

(4-hydroxyphenyl)-methyl-(naphthalen-1-ylmethyl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate (PubChem CID 159517207) has the molecular formula C21H21F3O5S2 and a molecular weight of 474.52 g/mol. Its IUPAC name is (4-hydroxyphenyl)-methyl-(naphthalen-1-ylmethyl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Name(4-hydroxyphenyl)-methyl-(naphthalen-1-ylmethyl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate
PubChem CID159517207
Molecular FormulaC21H21F3O5S2
Molecular Weight474.52 g/mol
Exact Mass474.08
IUPAC Name(4-hydroxyphenyl)-methyl-(naphthalen-1-ylmethyl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate
SMILESC[S+](Cc1cccc2ccccc12)c1ccc(O)cc1.O=S(=O)([O-])C(F)(F)C(F)CO
InChIInChI=1S/C18H16OS.C3H5F3O4S/c1-20(17-11-9-16(19)10-12-17)13-15-7-4-6-14-5-2-3-8-18(14)15;4-2(1-7)3(5,6)11(8,9)10/h2-12H,13H2,1H3;2,7H,1H2,(H,8,9,10)
InChIKeyMBIUZJKLKRFPBC-UHFFFAOYSA-N
XLogP3.81
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl)-methyl-(naphthalen-1-ylmethyl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate?
The IUPAC name of (4-hydroxyphenyl)-methyl-(naphthalen-1-ylmethyl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate (CID 159517207) is (4-hydroxyphenyl)-methyl-(naphthalen-1-ylmethyl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate.
What is the SMILES notation for (4-hydroxyphenyl)-methyl-(naphthalen-1-ylmethyl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate?
The canonical SMILES for (4-hydroxyphenyl)-methyl-(naphthalen-1-ylmethyl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate is C[S+](Cc1cccc2ccccc12)c1ccc(O)cc1.O=S(=O)([O-])C(F)(F)C(F)CO.
What is the InChIKey of (4-hydroxyphenyl)-methyl-(naphthalen-1-ylmethyl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate?
The InChIKey is MBIUZJKLKRFPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16OS.C3H5F3O4S/c1-20(17-11-9-16(19)10-12-17)13-15-7-4-6-14-5-2-3-8-18(14)15;4-2(1-7)3(5,6)11(8,9)10/h2-12H,13H2,1H3;2,7H,1H2,(H,8,9,10).
What are the key properties of (4-hydroxyphenyl)-methyl-(naphthalen-1-ylmethyl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate?
(4-hydroxyphenyl)-methyl-(naphthalen-1-ylmethyl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate has a molecular weight of 474.52 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl)-methyl-(naphthalen-1-ylmethyl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate is sourced from PubChem (CID 159517207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).