methyl-phenyl-(8-phenylsulfanylnaphthalen-1-yl)sulfanium;trifluoromethanesulfonate

C24H19F3O3S3 — CID 139137897

IUPACmethyl-phenyl-(8-phenylsulfanylnaphthalen-1-yl)sulfanium;trifluoromethanesulfonate
SMILESC[S@@+](c1ccccc1)c1cccc2cccc(Sc3ccccc3)c12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H19S2.CHF3O3S/c1-25(20-14-6-3-7-15-20)22-17-9-11-18-10-8-16-21(23(18)22)24-19-12-4-2-5-13-19;2-1(3,4)8(5,6)7/h2-17H,1H3;(H,5,6,7)/q+1;/p-1/t25-;/m0./s1
InChIKeyXEJASODHLCJTGB-UQIIZPHYSA-M
MW508.61 g/mol
LogP6.71
Rot. Bonds4

About methyl-phenyl-(8-phenylsulfanylnaphthalen-1-yl)sulfanium;trifluoromethanesulfonate

methyl-phenyl-(8-phenylsulfanylnaphthalen-1-yl)sulfanium;trifluoromethanesulfonate (PubChem CID 139137897) has the molecular formula C24H19F3O3S3 and a molecular weight of 508.61 g/mol. Its IUPAC name is methyl-phenyl-(8-phenylsulfanylnaphthalen-1-yl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namemethyl-phenyl-(8-phenylsulfanylnaphthalen-1-yl)sulfanium;trifluoromethanesulfonate
PubChem CID139137897
Molecular FormulaC24H19F3O3S3
Molecular Weight508.61 g/mol
Exact Mass508.04
IUPAC Namemethyl-phenyl-(8-phenylsulfanylnaphthalen-1-yl)sulfanium;trifluoromethanesulfonate
SMILESC[S@@+](c1ccccc1)c1cccc2cccc(Sc3ccccc3)c12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H19S2.CHF3O3S/c1-25(20-14-6-3-7-15-20)22-17-9-11-18-10-8-16-21(23(18)22)24-19-12-4-2-5-13-19;2-1(3,4)8(5,6)7/h2-17H,1H3;(H,5,6,7)/q+1;/p-1/t25-;/m0./s1
InChIKeyXEJASODHLCJTGB-UQIIZPHYSA-M
XLogP6.71
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.61
LogP ≤ 56.71
H-Bond Donors ≤ 50
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

2-Naphthyl-p-tolyl sulfone
CID 518736
1,1'-Dinaphthyl sulfone
CID 853912
(Naphthalen-1-yl)(diphenyl)sulfanium trifluoromethanesulfonate
CID 16217888
Binaphthyl sulfone
CID 581590
Di(1-naphthyl)sulfide
CID 625448
1,1'-Sulfinyldinaphthalene
CID 14001577
Naphthyl phenyl sulfoxide
CID 19876177
(1R)-2,2'-Bis((S)-(4-methylphenyl)sulfinyl)-1,1'-binaphthalene
CID 101846116
1-[3-(4-Fluorophenyl)-5-methylphenyl]sulfanylnaphthalene
CID 139249064
Diphenyl(naphthyl)sulphonium triflate
CID 2782342
2,6-Bis(4-fluorobenzenesulfonyl) naphthalene
CID 101928000
[(Tert-butyl)sulfonyl]naphthalene
CID 744864

Frequently Asked Questions

What is the IUPAC name of methyl-phenyl-(8-phenylsulfanylnaphthalen-1-yl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of methyl-phenyl-(8-phenylsulfanylnaphthalen-1-yl)sulfanium;trifluoromethanesulfonate (CID 139137897) is methyl-phenyl-(8-phenylsulfanylnaphthalen-1-yl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for methyl-phenyl-(8-phenylsulfanylnaphthalen-1-yl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for methyl-phenyl-(8-phenylsulfanylnaphthalen-1-yl)sulfanium;trifluoromethanesulfonate is C[S@@+](c1ccccc1)c1cccc2cccc(Sc3ccccc3)c12.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of methyl-phenyl-(8-phenylsulfanylnaphthalen-1-yl)sulfanium;trifluoromethanesulfonate?
The InChIKey is XEJASODHLCJTGB-UQIIZPHYSA-M. The full InChI is InChI=1S/C23H19S2.CHF3O3S/c1-25(20-14-6-3-7-15-20)22-17-9-11-18-10-8-16-21(23(18)22)24-19-12-4-2-5-13-19;2-1(3,4)8(5,6)7/h2-17H,1H3;(H,5,6,7)/q+1;/p-1/t25-;/m0./s1.
What are the key properties of methyl-phenyl-(8-phenylsulfanylnaphthalen-1-yl)sulfanium;trifluoromethanesulfonate?
methyl-phenyl-(8-phenylsulfanylnaphthalen-1-yl)sulfanium;trifluoromethanesulfonate has a molecular weight of 508.61 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-phenyl-(8-phenylsulfanylnaphthalen-1-yl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 139137897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).