(3aR,7aS)-1-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole

C9H14F3NO2S — CID 86276451

IUPAC(3aR,7aS)-1-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESO=S(=O)(N1CC[C@H]2CCCC[C@@H]21)C(F)(F)F
InChIInChI=1S/C9H14F3NO2S/c10-9(11,12)16(14,15)13-6-5-7-3-1-2-4-8(7)13/h7-8H,1-6H2/t7-,8+/m1/s1
InChIKeyWMWJRKYCUUVJEJ-SFYZADRCSA-N
MW257.28 g/mol
LogP2.10
Rot. Bonds1

About (3aR,7aS)-1-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole

(3aR,7aS)-1-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 86276451) has the molecular formula C9H14F3NO2S and a molecular weight of 257.28 g/mol. Its IUPAC name is (3aR,7aS)-1-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name(3aR,7aS)-1-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID86276451
Molecular FormulaC9H14F3NO2S
Molecular Weight257.28 g/mol
Exact Mass257.07
IUPAC Name(3aR,7aS)-1-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESO=S(=O)(N1CC[C@H]2CCCC[C@@H]21)C(F)(F)F
InChIInChI=1S/C9H14F3NO2S/c10-9(11,12)16(14,15)13-6-5-7-3-1-2-4-8(7)13/h7-8H,1-6H2/t7-,8+/m1/s1
InChIKeyWMWJRKYCUUVJEJ-SFYZADRCSA-N
XLogP2.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-1-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of (3aR,7aS)-1-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole (CID 86276451) is (3aR,7aS)-1-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for (3aR,7aS)-1-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for (3aR,7aS)-1-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole is O=S(=O)(N1CC[C@H]2CCCC[C@@H]21)C(F)(F)F.
What is the InChIKey of (3aR,7aS)-1-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is WMWJRKYCUUVJEJ-SFYZADRCSA-N. The full InChI is InChI=1S/C9H14F3NO2S/c10-9(11,12)16(14,15)13-6-5-7-3-1-2-4-8(7)13/h7-8H,1-6H2/t7-,8+/m1/s1.
What are the key properties of (3aR,7aS)-1-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole?
(3aR,7aS)-1-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 257.28 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-1-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 86276451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).