[3-(1-adamantyl)-5-methoxy-4-(trimethylsilylmethyl)phenyl] trifluoromethanesulfonate

C22H31F3O4SSi — CID 162407443

IUPAC[3-(1-adamantyl)-5-methoxy-4-(trimethylsilylmethyl)phenyl] trifluoromethanesulfonate
SMILESCOc1cc(OS(=O)(=O)C(F)(F)F)cc(C23CC4CC(CC(C4)C2)C3)c1C[Si](C)(C)C
InChIInChI=1S/C22H31F3O4SSi/c1-28-20-9-17(29-30(26,27)22(23,24)25)8-19(18(20)13-31(2,3)4)21-10-14-5-15(11-21)7-16(6-14)12-21/h8-9,14-16H,5-7,10-13H2,1-4H3
InChIKeyDQBNYPVWHBXTMN-UHFFFAOYSA-N
MW476.63 g/mol
LogP5.81
Rot. Bonds6

About [3-(1-adamantyl)-5-methoxy-4-(trimethylsilylmethyl)phenyl] trifluoromethanesulfonate

[3-(1-adamantyl)-5-methoxy-4-(trimethylsilylmethyl)phenyl] trifluoromethanesulfonate (PubChem CID 162407443) has the molecular formula C22H31F3O4SSi and a molecular weight of 476.63 g/mol. Its IUPAC name is [3-(1-adamantyl)-5-methoxy-4-(trimethylsilylmethyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(1-adamantyl)-5-methoxy-4-(trimethylsilylmethyl)phenyl] trifluoromethanesulfonate
PubChem CID162407443
Molecular FormulaC22H31F3O4SSi
Molecular Weight476.63 g/mol
Exact Mass476.17
IUPAC Name[3-(1-adamantyl)-5-methoxy-4-(trimethylsilylmethyl)phenyl] trifluoromethanesulfonate
SMILESCOc1cc(OS(=O)(=O)C(F)(F)F)cc(C23CC4CC(CC(C4)C2)C3)c1C[Si](C)(C)C
InChIInChI=1S/C22H31F3O4SSi/c1-28-20-9-17(29-30(26,27)22(23,24)25)8-19(18(20)13-31(2,3)4)21-10-14-5-15(11-21)7-16(6-14)12-21/h8-9,14-16H,5-7,10-13H2,1-4H3
InChIKeyDQBNYPVWHBXTMN-UHFFFAOYSA-N
XLogP5.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.63
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[3-(1-Adamantyl)-4-butyl-5-methoxyphenyl] trifluoromethanesulfonate
CID 138975688
[(4aR)-6,8-dimethoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-fluoren-9-yl] trifluoromethanesulfonate
CID 101409545
(5-Anthracen-9-yl-3-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate
CID 122381993
(3-Methoxy-6-phenanthren-9-yl-2-trimethylsilylphenyl) trifluoromethanesulfonate
CID 135077121
[4-[(1S,2S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate
CID 162418115
5-Methoxy-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-ylmethyl)phenyl trifluoromethanesulfonate
CID 23087515
[7-[Tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethylchromen-4-yl] trifluoromethanesulfonate
CID 59443047
[(3aR,4R,9bR)-8-methoxy-4-(4-methoxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl] trifluoromethanesulfonate
CID 59504416
[(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-1-yl] trifluoromethanesulfonate
CID 59504455
trifluoro-methanesulfonic acid 8-methoxy-4-(4-methoxy-phenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl ester
CID 72309420
[3-Methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-1-yl] trifluoromethanesulfonate
CID 72309429
[(4bR,8aR,9S)-3-methoxy-9-(4-methoxycyclohexa-2,4-dien-1-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-1-yl] trifluoromethanesulfonate
CID 88569112

Frequently Asked Questions

What is the IUPAC name of [3-(1-adamantyl)-5-methoxy-4-(trimethylsilylmethyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-(1-adamantyl)-5-methoxy-4-(trimethylsilylmethyl)phenyl] trifluoromethanesulfonate (CID 162407443) is [3-(1-adamantyl)-5-methoxy-4-(trimethylsilylmethyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(1-adamantyl)-5-methoxy-4-(trimethylsilylmethyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(1-adamantyl)-5-methoxy-4-(trimethylsilylmethyl)phenyl] trifluoromethanesulfonate is COc1cc(OS(=O)(=O)C(F)(F)F)cc(C23CC4CC(CC(C4)C2)C3)c1C[Si](C)(C)C.
What is the InChIKey of [3-(1-adamantyl)-5-methoxy-4-(trimethylsilylmethyl)phenyl] trifluoromethanesulfonate?
The InChIKey is DQBNYPVWHBXTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3O4SSi/c1-28-20-9-17(29-30(26,27)22(23,24)25)8-19(18(20)13-31(2,3)4)21-10-14-5-15(11-21)7-16(6-14)12-21/h8-9,14-16H,5-7,10-13H2,1-4H3.
What are the key properties of [3-(1-adamantyl)-5-methoxy-4-(trimethylsilylmethyl)phenyl] trifluoromethanesulfonate?
[3-(1-adamantyl)-5-methoxy-4-(trimethylsilylmethyl)phenyl] trifluoromethanesulfonate has a molecular weight of 476.63 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-adamantyl)-5-methoxy-4-(trimethylsilylmethyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 162407443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).