[1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate

C21H21F3O4S — CID 162403251

IUPAC[1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1-c1c(O)ccc3c1CCCC3)CCCC2)C(F)(F)F
InChIInChI=1S/C21H21F3O4S/c22-21(23,24)29(26,27)28-18-12-10-14-6-2-4-8-16(14)20(18)19-15-7-3-1-5-13(15)9-11-17(19)25/h9-12,25H,1-8H2
InChIKeyLTFFCHQPENAQNX-UHFFFAOYSA-N
MW426.46 g/mol
LogP5.05
Rot. Bonds3

About [1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate

[1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 162403251) has the molecular formula C21H21F3O4S and a molecular weight of 426.46 g/mol. Its IUPAC name is [1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
PubChem CID162403251
Molecular FormulaC21H21F3O4S
Molecular Weight426.46 g/mol
Exact Mass426.11
IUPAC Name[1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1-c1c(O)ccc3c1CCCC3)CCCC2)C(F)(F)F
InChIInChI=1S/C21H21F3O4S/c22-21(23,24)29(26,27)28-18-12-10-14-6-2-4-8-16(14)20(18)19-15-7-3-1-5-13(15)9-11-17(19)25/h9-12,25H,1-8H2
InChIKeyLTFFCHQPENAQNX-UHFFFAOYSA-N
XLogP5.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.46
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methyl-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate
CID 143804560
(4-chloro-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate
CID 59606733
1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol;sulfane
CID 134611635
(7-methyl-2,3-dihydro-1H-inden-4-yl) trifluoromethanesulfonate
CID 88936828
2-[3-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]acetic acid
CID 18770876
[1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)naphthalen-2-yl] 2,2-dimethylbutanoate
CID 25229098
methyl 7,7-dimethyl-2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-naphthalene-1-carboxylate
CID 130239687
(8-chloro-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl) trifluoromethanesulfonate
CID 86723734
7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-ol;(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate
CID 159850239
3-hydroxy-4-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carbaldehyde
CID 89381812
(4,5-dimethyl-7-oxo-6,8-dihydro-5H-naphthalen-1-yl) trifluoromethanesulfonate
CID 144634302
5-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-1,2-oxazole-3-carboxylic acid
CID 136963383

Frequently Asked Questions

What is the IUPAC name of [1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (CID 162403251) is [1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(c1-c1c(O)ccc3c1CCCC3)CCCC2)C(F)(F)F.
What is the InChIKey of [1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is LTFFCHQPENAQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3O4S/c22-21(23,24)29(26,27)28-18-12-10-14-6-2-4-8-16(14)20(18)19-15-7-3-1-5-13(15)9-11-17(19)25/h9-12,25H,1-8H2.
What are the key properties of [1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
[1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 426.46 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 162403251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).