methyl-phenyl-(6-phenylsulfanyl-1,2-dihydroacenaphthylen-5-yl)tellanium;trifluoromethanesulfonate

C26H21F3O3S2Te — CID 139137903

IUPACmethyl-phenyl-(6-phenylsulfanyl-1,2-dihydroacenaphthylen-5-yl)tellanium;trifluoromethanesulfonate
SMILESC[Te+](c1ccccc1)c1ccc2c3c(ccc(Sc4ccccc4)c13)CC2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H21STe.CHF3O3S/c1-27(21-10-6-3-7-11-21)23-17-15-19-13-12-18-14-16-22(25(23)24(18)19)26-20-8-4-2-5-9-20;2-1(3,4)8(5,6)7/h2-11,14-17H,12-13H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyJYERGLFQCOFUKB-UHFFFAOYSA-M
MW630.18 g/mol
LogP5.38
Rot. Bonds4

About methyl-phenyl-(6-phenylsulfanyl-1,2-dihydroacenaphthylen-5-yl)tellanium;trifluoromethanesulfonate

methyl-phenyl-(6-phenylsulfanyl-1,2-dihydroacenaphthylen-5-yl)tellanium;trifluoromethanesulfonate (PubChem CID 139137903) has the molecular formula C26H21F3O3S2Te and a molecular weight of 630.18 g/mol. Its IUPAC name is methyl-phenyl-(6-phenylsulfanyl-1,2-dihydroacenaphthylen-5-yl)tellanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namemethyl-phenyl-(6-phenylsulfanyl-1,2-dihydroacenaphthylen-5-yl)tellanium;trifluoromethanesulfonate
PubChem CID139137903
Molecular FormulaC26H21F3O3S2Te
Molecular Weight630.18 g/mol
Exact Mass631.99
IUPAC Namemethyl-phenyl-(6-phenylsulfanyl-1,2-dihydroacenaphthylen-5-yl)tellanium;trifluoromethanesulfonate
SMILESC[Te+](c1ccccc1)c1ccc2c3c(ccc(Sc4ccccc4)c13)CC2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H21STe.CHF3O3S/c1-27(21-10-6-3-7-11-21)23-17-15-19-13-12-18-14-16-22(25(23)24(18)19)26-20-8-4-2-5-9-20;2-1(3,4)8(5,6)7/h2-11,14-17H,12-13H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyJYERGLFQCOFUKB-UHFFFAOYSA-M
XLogP5.38
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.18
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 methyl-phenyl-(6-phenylsulfanyl-1,2-dihydroacenaphthylen-5-yl)tellanium;trifluoromethanesulfonate?
The IUPAC name of methyl-phenyl-(6-phenylsulfanyl-1,2-dihydroacenaphthylen-5-yl)tellanium;trifluoromethanesulfonate (CID 139137903) is methyl-phenyl-(6-phenylsulfanyl-1,2-dihydroacenaphthylen-5-yl)tellanium;trifluoromethanesulfonate.
What is the SMILES notation for methyl-phenyl-(6-phenylsulfanyl-1,2-dihydroacenaphthylen-5-yl)tellanium;trifluoromethanesulfonate?
The canonical SMILES for methyl-phenyl-(6-phenylsulfanyl-1,2-dihydroacenaphthylen-5-yl)tellanium;trifluoromethanesulfonate is C[Te+](c1ccccc1)c1ccc2c3c(ccc(Sc4ccccc4)c13)CC2.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of methyl-phenyl-(6-phenylsulfanyl-1,2-dihydroacenaphthylen-5-yl)tellanium;trifluoromethanesulfonate?
The InChIKey is JYERGLFQCOFUKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H21STe.CHF3O3S/c1-27(21-10-6-3-7-11-21)23-17-15-19-13-12-18-14-16-22(25(23)24(18)19)26-20-8-4-2-5-9-20;2-1(3,4)8(5,6)7/h2-11,14-17H,12-13H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of methyl-phenyl-(6-phenylsulfanyl-1,2-dihydroacenaphthylen-5-yl)tellanium;trifluoromethanesulfonate?
methyl-phenyl-(6-phenylsulfanyl-1,2-dihydroacenaphthylen-5-yl)tellanium;trifluoromethanesulfonate has a molecular weight of 630.18 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-phenyl-(6-phenylsulfanyl-1,2-dihydroacenaphthylen-5-yl)tellanium;trifluoromethanesulfonate is sourced from PubChem (CID 139137903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).