(1R,2S)-6,8-difluoro-1-[(1S,2R)-2-fluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]-1,2,3,4-tetrahydronaphthalen-2-ol

C20H16F6O4S — CID 160871698

IUPAC(1R,2S)-6,8-difluoro-1-[(1S,2R)-2-fluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESO=S(=O)(c1ccc([C@@H]2c3c(F)cc(F)cc3CC[C@@H]2O)c2c1[C@H](O)[C@H](F)C2)C(F)(F)F
InChIInChI=1S/C20H16F6O4S/c21-9-5-8-1-3-14(27)17(16(8)12(22)6-9)10-2-4-15(31(29,30)20(24,25)26)18-11(10)7-13(23)19(18)28/h2,4-6,13-14,17,19,27-28H,1,3,7H2/t13-,14+,17+,19-/m1/s1
InChIKeySLVOXCWJIKZWRD-MCPREKNCSA-N
MW466.40 g/mol
LogP3.62
Rot. Bonds2

About (1R,2S)-6,8-difluoro-1-[(1S,2R)-2-fluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]-1,2,3,4-tetrahydronaphthalen-2-ol

(1R,2S)-6,8-difluoro-1-[(1S,2R)-2-fluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]-1,2,3,4-tetrahydronaphthalen-2-ol (PubChem CID 160871698) has the molecular formula C20H16F6O4S and a molecular weight of 466.40 g/mol. Its IUPAC name is (1R,2S)-6,8-difluoro-1-[(1S,2R)-2-fluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]-1,2,3,4-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name(1R,2S)-6,8-difluoro-1-[(1S,2R)-2-fluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]-1,2,3,4-tetrahydronaphthalen-2-ol
PubChem CID160871698
Molecular FormulaC20H16F6O4S
Molecular Weight466.40 g/mol
Exact Mass466.07
IUPAC Name(1R,2S)-6,8-difluoro-1-[(1S,2R)-2-fluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESO=S(=O)(c1ccc([C@@H]2c3c(F)cc(F)cc3CC[C@@H]2O)c2c1[C@H](O)[C@H](F)C2)C(F)(F)F
InChIInChI=1S/C20H16F6O4S/c21-9-5-8-1-3-14(27)17(16(8)12(22)6-9)10-2-4-15(31(29,30)20(24,25)26)18-11(10)7-13(23)19(18)28/h2,4-6,13-14,17,19,27-28H,1,3,7H2/t13-,14+,17+,19-/m1/s1
InChIKeySLVOXCWJIKZWRD-MCPREKNCSA-N
XLogP3.62
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.40
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2S)-6,8-difluoro-1-[(1S,2R)-2-fluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]-1,2,3,4-tetrahydronaphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-6,8-difluoro-1-[(1S,2R)-2-fluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]-1,2,3,4-tetrahydronaphthalen-2-ol?
The IUPAC name of (1R,2S)-6,8-difluoro-1-[(1S,2R)-2-fluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]-1,2,3,4-tetrahydronaphthalen-2-ol (CID 160871698) is (1R,2S)-6,8-difluoro-1-[(1S,2R)-2-fluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]-1,2,3,4-tetrahydronaphthalen-2-ol.
What is the SMILES notation for (1R,2S)-6,8-difluoro-1-[(1S,2R)-2-fluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]-1,2,3,4-tetrahydronaphthalen-2-ol?
The canonical SMILES for (1R,2S)-6,8-difluoro-1-[(1S,2R)-2-fluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]-1,2,3,4-tetrahydronaphthalen-2-ol is O=S(=O)(c1ccc([C@@H]2c3c(F)cc(F)cc3CC[C@@H]2O)c2c1[C@H](O)[C@H](F)C2)C(F)(F)F.
What is the InChIKey of (1R,2S)-6,8-difluoro-1-[(1S,2R)-2-fluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]-1,2,3,4-tetrahydronaphthalen-2-ol?
The InChIKey is SLVOXCWJIKZWRD-MCPREKNCSA-N. The full InChI is InChI=1S/C20H16F6O4S/c21-9-5-8-1-3-14(27)17(16(8)12(22)6-9)10-2-4-15(31(29,30)20(24,25)26)18-11(10)7-13(23)19(18)28/h2,4-6,13-14,17,19,27-28H,1,3,7H2/t13-,14+,17+,19-/m1/s1.
What are the key properties of (1R,2S)-6,8-difluoro-1-[(1S,2R)-2-fluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]-1,2,3,4-tetrahydronaphthalen-2-ol?
(1R,2S)-6,8-difluoro-1-[(1S,2R)-2-fluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]-1,2,3,4-tetrahydronaphthalen-2-ol has a molecular weight of 466.40 g/mol, XLogP of 3.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-6,8-difluoro-1-[(1S,2R)-2-fluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]-1,2,3,4-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 160871698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).