4-(2-hydroxyethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol

C12H13F3O4S — CID 122515467

IUPAC4-(2-hydroxyethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
SMILESO=S(=O)(c1ccc(CCO)c2c1C(O)CC2)C(F)(F)F
InChIInChI=1S/C12H13F3O4S/c13-12(14,15)20(18,19)10-4-1-7(5-6-16)8-2-3-9(17)11(8)10/h1,4,9,16-17H,2-3,5-6H2
InChIKeyVFMOGNBKIITJBF-UHFFFAOYSA-N
MW310.29 g/mol
LogP1.49
Rot. Bonds3

About 4-(2-hydroxyethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol

4-(2-hydroxyethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol (PubChem CID 122515467) has the molecular formula C12H13F3O4S and a molecular weight of 310.29 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
PubChem CID122515467
Molecular FormulaC12H13F3O4S
Molecular Weight310.29 g/mol
Exact Mass310.05
IUPAC Name4-(2-hydroxyethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
SMILESO=S(=O)(c1ccc(CCO)c2c1C(O)CC2)C(F)(F)F
InChIInChI=1S/C12H13F3O4S/c13-12(14,15)20(18,19)10-4-1-7(5-6-16)8-2-3-9(17)11(8)10/h1,4,9,16-17H,2-3,5-6H2
InChIKeyVFMOGNBKIITJBF-UHFFFAOYSA-N
XLogP1.49
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of 4-(2-hydroxyethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol (CID 122515467) is 4-(2-hydroxyethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol.
What is the SMILES notation for 4-(2-hydroxyethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for 4-(2-hydroxyethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol is O=S(=O)(c1ccc(CCO)c2c1C(O)CC2)C(F)(F)F.
What is the InChIKey of 4-(2-hydroxyethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol?
The InChIKey is VFMOGNBKIITJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4S/c13-12(14,15)20(18,19)10-4-1-7(5-6-16)8-2-3-9(17)11(8)10/h1,4,9,16-17H,2-3,5-6H2.
What are the key properties of 4-(2-hydroxyethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol?
4-(2-hydroxyethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol has a molecular weight of 310.29 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 122515467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).