[3-(1-adamantyl)-4-butyl-5-methoxyphenyl] trifluoromethanesulfonate

C22H29F3O4S — CID 138975688

IUPAC[3-(1-adamantyl)-4-butyl-5-methoxyphenyl] trifluoromethanesulfonate
SMILESCCCCc1c(OC)cc(OS(=O)(=O)C(F)(F)F)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29F3O4S/c1-3-4-5-18-19(21-11-14-6-15(12-21)8-16(7-14)13-21)9-17(10-20(18)28-2)29-30(26,27)22(23,24)25/h9-10,14-16H,3-8,11-13H2,1-2H3
InChIKeyFBUJFABYAITXBZ-UHFFFAOYSA-N
MW446.53 g/mol
LogP5.73
Rot. Bonds7

About [3-(1-adamantyl)-4-butyl-5-methoxyphenyl] trifluoromethanesulfonate

[3-(1-adamantyl)-4-butyl-5-methoxyphenyl] trifluoromethanesulfonate (PubChem CID 138975688) has the molecular formula C22H29F3O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is [3-(1-adamantyl)-4-butyl-5-methoxyphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(1-adamantyl)-4-butyl-5-methoxyphenyl] trifluoromethanesulfonate
PubChem CID138975688
Molecular FormulaC22H29F3O4S
Molecular Weight446.53 g/mol
Exact Mass446.17
IUPAC Name[3-(1-adamantyl)-4-butyl-5-methoxyphenyl] trifluoromethanesulfonate
SMILESCCCCc1c(OC)cc(OS(=O)(=O)C(F)(F)F)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29F3O4S/c1-3-4-5-18-19(21-11-14-6-15(12-21)8-16(7-14)13-21)9-17(10-20(18)28-2)29-30(26,27)22(23,24)25/h9-10,14-16H,3-8,11-13H2,1-2H3
InChIKeyFBUJFABYAITXBZ-UHFFFAOYSA-N
XLogP5.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-(1-adamantyl)-4-butyl-5-methoxyphenyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(1-Adamantyl)-4-bromo-5-methoxyphenyl] trifluoromethanesulfonate
CID 162405796
[3-(1-Adamantyl)-5-methoxy-4-(trimethylsilylmethyl)phenyl] trifluoromethanesulfonate
CID 162407443
3-Methoxy-17-(trifluoromethylsulfonyloxy)estra-1,3,5(10),16-tetraene
CID 10916719
(3-Methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate
CID 10252223
(5-Methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate
CID 10320577
[2-(7,8-Dimethoxyphenanthren-1-yl)-5-methoxyphenyl] trifluoromethanesulfonate
CID 10791291
9-[1-(2-Methyl-4-methoxyphenyl)]-6-trifluoromethanesulfonate-3H-xanthen-3-one
CID 15983933
[(4aR)-6,8-dimethoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-fluoren-9-yl] trifluoromethanesulfonate
CID 101409545
[1-[(1S,2S)-2-[(4-methoxyphenyl)methoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 135011258
[1-[2-Methoxy-6-(trifluoromethylsulfonyloxy)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 135076695
[5-[(3,5-Dimethoxyphenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate
CID 135076776
[(8S,9S,13S,14S)-17-(4-methoxyphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
CID 138969447

Frequently Asked Questions

What is the IUPAC name of [3-(1-adamantyl)-4-butyl-5-methoxyphenyl] trifluoromethanesulfonate?
The IUPAC name of [3-(1-adamantyl)-4-butyl-5-methoxyphenyl] trifluoromethanesulfonate (CID 138975688) is [3-(1-adamantyl)-4-butyl-5-methoxyphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(1-adamantyl)-4-butyl-5-methoxyphenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(1-adamantyl)-4-butyl-5-methoxyphenyl] trifluoromethanesulfonate is CCCCc1c(OC)cc(OS(=O)(=O)C(F)(F)F)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [3-(1-adamantyl)-4-butyl-5-methoxyphenyl] trifluoromethanesulfonate?
The InChIKey is FBUJFABYAITXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3O4S/c1-3-4-5-18-19(21-11-14-6-15(12-21)8-16(7-14)13-21)9-17(10-20(18)28-2)29-30(26,27)22(23,24)25/h9-10,14-16H,3-8,11-13H2,1-2H3.
What are the key properties of [3-(1-adamantyl)-4-butyl-5-methoxyphenyl] trifluoromethanesulfonate?
[3-(1-adamantyl)-4-butyl-5-methoxyphenyl] trifluoromethanesulfonate has a molecular weight of 446.53 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-adamantyl)-4-butyl-5-methoxyphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 138975688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).