[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate

C24H31F3O5SSi — CID 156645690

IUPAC[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate
SMILESCOCOc1cc(OS(=O)(=O)C(F)(F)F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cccc2c1
InChIInChI=1S/C24H31F3O5SSi/c1-16(2)34(17(3)4,18(5)6)12-11-19-9-8-10-20-13-21(31-15-30-7)14-22(23(19)20)32-33(28,29)24(25,26)27/h8-10,13-14,16-18H,15H2,1-7H3
InChIKeyBITIIRWJGGHHRA-UHFFFAOYSA-N
MW516.65 g/mol
LogP6.62
Rot. Bonds8

About [3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate

[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate (PubChem CID 156645690) has the molecular formula C24H31F3O5SSi and a molecular weight of 516.65 g/mol. Its IUPAC name is [3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate
PubChem CID156645690
Molecular FormulaC24H31F3O5SSi
Molecular Weight516.65 g/mol
Exact Mass516.16
IUPAC Name[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate
SMILESCOCOc1cc(OS(=O)(=O)C(F)(F)F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cccc2c1
InChIInChI=1S/C24H31F3O5SSi/c1-16(2)34(17(3)4,18(5)6)12-11-19-9-8-10-20-13-21(31-15-30-7)14-22(23(19)20)32-33(28,29)24(25,26)27/h8-10,13-14,16-18H,15H2,1-7H3
InChIKeyBITIIRWJGGHHRA-UHFFFAOYSA-N
XLogP6.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-Methoxy-1-(trimethylsilyl)naphthalen-2-yl trifluoromethanesulfonate
CID 15941865
(5-Anthracen-9-yl-3-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate
CID 122381993
[1-[2-Methoxy-6-(trifluoromethylsulfonyloxy)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 135076695
(3-Methoxy-6-phenanthren-9-yl-2-trimethylsilylphenyl) trifluoromethanesulfonate
CID 135077121
[7-Methoxy-2-(methoxymethoxy)phenanthren-9-yl] trifluoromethanesulfonate
CID 139248186
3-(Methoxymethoxy)-8-((triisopropylsilyl)ethynyl)naphthalen-1-ol
CID 156645420
3-Methoxynaphthalen-1-yl Trifluoromethanesulfonate
CID 22222861
5-Methoxy-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-ylmethyl)phenyl trifluoromethanesulfonate
CID 23087515
3,5-Dimethyl-4-(3'-iso-propyl-4'-methoxymethoxy-benzyl)phenyl trifluoromethanesulfonate
CID 25150689
6-(2,6-Dimethoxyphenyl)-2-naphthyl trifluoromethanesulfonate
CID 57987614
4-(3'-Benzyl-4'-methoxymethoxy-benzyl)-3,5-dimethyl-phenyl trifluoromethanesulfonate
CID 86603459
[3,5-Dimethoxy-4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]phenyl] trifluoromethanesulfonate
CID 87486770

Frequently Asked Questions

What is the IUPAC name of [3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate (CID 156645690) is [3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate is COCOc1cc(OS(=O)(=O)C(F)(F)F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cccc2c1.
What is the InChIKey of [3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate?
The InChIKey is BITIIRWJGGHHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3O5SSi/c1-16(2)34(17(3)4,18(5)6)12-11-19-9-8-10-20-13-21(31-15-30-7)14-22(23(19)20)32-33(28,29)24(25,26)27/h8-10,13-14,16-18H,15H2,1-7H3.
What are the key properties of [3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate?
[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate has a molecular weight of 516.65 g/mol, XLogP of 6.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 156645690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).