[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl] trifluoromethanesulfonate

C23H19F3O4S — CID 164923584

IUPAC[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C2c3ccc(O)cc3CCC2c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C23H19F3O4S/c24-23(25,26)31(28,29)30-19-10-6-16(7-11-19)22-20(15-4-2-1-3-5-15)12-8-17-14-18(27)9-13-21(17)22/h1-7,9-11,13-14,20,22,27H,8,12H2
InChIKeyUWIHGMUPGZAKHI-UHFFFAOYSA-N
MW448.46 g/mol
LogP5.48
Rot. Bonds4

About [4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl] trifluoromethanesulfonate

[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl] trifluoromethanesulfonate (PubChem CID 164923584) has the molecular formula C23H19F3O4S and a molecular weight of 448.46 g/mol. Its IUPAC name is [4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl] trifluoromethanesulfonate
PubChem CID164923584
Molecular FormulaC23H19F3O4S
Molecular Weight448.46 g/mol
Exact Mass448.10
IUPAC Name[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C2c3ccc(O)cc3CCC2c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C23H19F3O4S/c24-23(25,26)31(28,29)30-19-10-6-16(7-11-19)22-20(15-4-2-1-3-5-15)12-8-17-14-18(27)9-13-21(17)22/h1-7,9-11,13-14,20,22,27H,8,12H2
InChIKeyUWIHGMUPGZAKHI-UHFFFAOYSA-N
XLogP5.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.46
LogP ≤ 55.48
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

(5R,6S)-6-phenyl-5-(4-piperidin-4-yloxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 134582698
(5R,6S)-5-(4-tert-butylphenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 169315914
[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 142367521
4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butanal
CID 134582383
(5R,6S)-5-[4-(methylamino)phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 164923514
4-(6-tert-butyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenol
CID 172797617
(5R,6S)-5-[4-(2,2-diethoxyethoxy)phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 134562590
(5S,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 10527520
(5S,6R)-6-phenyl-5-[4-(propylamino)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 146606440
1-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidine-4-carboxylic acid
CID 164923007
(5R,6S)-6-phenyl-5-(4-piperazin-1-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 134579787
2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde
CID 134582432

Frequently Asked Questions

What is the IUPAC name of [4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl] trifluoromethanesulfonate (CID 164923584) is [4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(C2c3ccc(O)cc3CCC2c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of [4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is UWIHGMUPGZAKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3O4S/c24-23(25,26)31(28,29)30-19-10-6-16(7-11-19)22-20(15-4-2-1-3-5-15)12-8-17-14-18(27)9-13-21(17)22/h1-7,9-11,13-14,20,22,27H,8,12H2.
What are the key properties of [4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl] trifluoromethanesulfonate?
[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 448.46 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 164923584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).