2,2-difluoro-4-[(1R,3R)-3-hydroxycyclohexyl]-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol

C16H17F5O4S — CID 140843343

IUPAC2,2-difluoro-4-[(1R,3R)-3-hydroxycyclohexyl]-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
SMILESO=S(=O)(c1ccc([C@@H]2CCC[C@@H](O)C2)c2c1C(O)C(F)(F)C2)C(F)(F)F
InChIInChI=1S/C16H17F5O4S/c17-15(18)7-11-10(8-2-1-3-9(22)6-8)4-5-12(13(11)14(15)23)26(24,25)16(19,20)21/h4-5,8-9,14,22-23H,1-3,6-7H2/t8-,9-,14?/m1/s1
InChIKeyQWKKCKDVHVJCEU-JOLOURCFSA-N
MW400.37 g/mol
LogP3.22
Rot. Bonds2

About 2,2-difluoro-4-[(1R,3R)-3-hydroxycyclohexyl]-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol

2,2-difluoro-4-[(1R,3R)-3-hydroxycyclohexyl]-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol (PubChem CID 140843343) has the molecular formula C16H17F5O4S and a molecular weight of 400.37 g/mol. Its IUPAC name is 2,2-difluoro-4-[(1R,3R)-3-hydroxycyclohexyl]-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol.

Molecular Properties

Compound Name2,2-difluoro-4-[(1R,3R)-3-hydroxycyclohexyl]-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
PubChem CID140843343
Molecular FormulaC16H17F5O4S
Molecular Weight400.37 g/mol
Exact Mass400.08
IUPAC Name2,2-difluoro-4-[(1R,3R)-3-hydroxycyclohexyl]-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
SMILESO=S(=O)(c1ccc([C@@H]2CCC[C@@H](O)C2)c2c1C(O)C(F)(F)C2)C(F)(F)F
InChIInChI=1S/C16H17F5O4S/c17-15(18)7-11-10(8-2-1-3-9(22)6-8)4-5-12(13(11)14(15)23)26(24,25)16(19,20)21/h4-5,8-9,14,22-23H,1-3,6-7H2/t8-,9-,14?/m1/s1
InChIKeyQWKKCKDVHVJCEU-JOLOURCFSA-N
XLogP3.22
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-[(1R,3R)-3-hydroxycyclohexyl]-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
The IUPAC name of 2,2-difluoro-4-[(1R,3R)-3-hydroxycyclohexyl]-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol (CID 140843343) is 2,2-difluoro-4-[(1R,3R)-3-hydroxycyclohexyl]-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol.
What is the SMILES notation for 2,2-difluoro-4-[(1R,3R)-3-hydroxycyclohexyl]-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
The canonical SMILES for 2,2-difluoro-4-[(1R,3R)-3-hydroxycyclohexyl]-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol is O=S(=O)(c1ccc([C@@H]2CCC[C@@H](O)C2)c2c1C(O)C(F)(F)C2)C(F)(F)F.
What is the InChIKey of 2,2-difluoro-4-[(1R,3R)-3-hydroxycyclohexyl]-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
The InChIKey is QWKKCKDVHVJCEU-JOLOURCFSA-N. The full InChI is InChI=1S/C16H17F5O4S/c17-15(18)7-11-10(8-2-1-3-9(22)6-8)4-5-12(13(11)14(15)23)26(24,25)16(19,20)21/h4-5,8-9,14,22-23H,1-3,6-7H2/t8-,9-,14?/m1/s1.
What are the key properties of 2,2-difluoro-4-[(1R,3R)-3-hydroxycyclohexyl]-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
2,2-difluoro-4-[(1R,3R)-3-hydroxycyclohexyl]-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol has a molecular weight of 400.37 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-[(1R,3R)-3-hydroxycyclohexyl]-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol is sourced from PubChem (CID 140843343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).