hydroxymethyl-methyl-naphthalen-1-ylsulfanium;trifluoromethanesulfonate

C13H13F3O4S2 — CID 162022439

IUPAChydroxymethyl-methyl-naphthalen-1-ylsulfanium;trifluoromethanesulfonate
SMILESC[S+](CO)c1cccc2ccccc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H13OS.CHF3O3S/c1-14(9-13)12-8-4-6-10-5-2-3-7-11(10)12;2-1(3,4)8(5,6)7/h2-8,13H,9H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyYUXOYWVNKRAWQA-UHFFFAOYSA-M
MW354.37 g/mol
LogP2.45
Rot. Bonds2

About hydroxymethyl-methyl-naphthalen-1-ylsulfanium;trifluoromethanesulfonate

hydroxymethyl-methyl-naphthalen-1-ylsulfanium;trifluoromethanesulfonate (PubChem CID 162022439) has the molecular formula C13H13F3O4S2 and a molecular weight of 354.37 g/mol. Its IUPAC name is hydroxymethyl-methyl-naphthalen-1-ylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namehydroxymethyl-methyl-naphthalen-1-ylsulfanium;trifluoromethanesulfonate
PubChem CID162022439
Molecular FormulaC13H13F3O4S2
Molecular Weight354.37 g/mol
Exact Mass354.02
IUPAC Namehydroxymethyl-methyl-naphthalen-1-ylsulfanium;trifluoromethanesulfonate
SMILESC[S+](CO)c1cccc2ccccc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H13OS.CHF3O3S/c1-14(9-13)12-8-4-6-10-5-2-3-7-11(10)12;2-1(3,4)8(5,6)7/h2-8,13H,9H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyYUXOYWVNKRAWQA-UHFFFAOYSA-M
XLogP2.45
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.45
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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Related Compounds

Dimethyl 1,5-naphthalenedisulfonate
CID 245329
4-(1-Naphthylsulfonyl)-2-butyn-1-ol
CID 361306
1,5-Bis(ethylsulfonyl)naphthalene
CID 3619159
Methyl-phenyl-(8-phenylsulfanylnaphthalen-1-yl)sulfanium;trifluoromethanesulfonate
CID 139137897
1-[(1R,2R)-2-fluorocyclopropyl]sulfonylnaphthalene
CID 164680260
1-Methanesulfonyl-naphthalene
CID 11206535
Naphthyl vinyl sulfone
CID 89042354
2-Naphthalen-1-ylsulfinylethanol
CID 134994715
1,5-Bis(methylsulfonyl)naphthalene
CID 40625
4-Fluoronaphthyl methyl sulfone
CID 2769641
Di-n-butyl(naphthyl)sulphonium triflate
CID 2782303
1-[(Trifluoromethyl)sulfonyl]naphthalene
CID 11265425

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl-methyl-naphthalen-1-ylsulfanium;trifluoromethanesulfonate?
The IUPAC name of hydroxymethyl-methyl-naphthalen-1-ylsulfanium;trifluoromethanesulfonate (CID 162022439) is hydroxymethyl-methyl-naphthalen-1-ylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for hydroxymethyl-methyl-naphthalen-1-ylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for hydroxymethyl-methyl-naphthalen-1-ylsulfanium;trifluoromethanesulfonate is C[S+](CO)c1cccc2ccccc12.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of hydroxymethyl-methyl-naphthalen-1-ylsulfanium;trifluoromethanesulfonate?
The InChIKey is YUXOYWVNKRAWQA-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13OS.CHF3O3S/c1-14(9-13)12-8-4-6-10-5-2-3-7-11(10)12;2-1(3,4)8(5,6)7/h2-8,13H,9H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of hydroxymethyl-methyl-naphthalen-1-ylsulfanium;trifluoromethanesulfonate?
hydroxymethyl-methyl-naphthalen-1-ylsulfanium;trifluoromethanesulfonate has a molecular weight of 354.37 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl-methyl-naphthalen-1-ylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 162022439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).