(1S)-2,2-difluoro-4-(2-hydroxyethyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol

C12H11F5O4S — CID 122515496

IUPAC(1S)-2,2-difluoro-4-(2-hydroxyethyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
SMILESO=S(=O)(c1ccc(CCO)c2c1[C@H](O)C(F)(F)C2)C(F)(F)F
InChIInChI=1S/C12H11F5O4S/c13-11(14)5-7-6(3-4-18)1-2-8(9(7)10(11)19)22(20,21)12(15,16)17/h1-2,10,18-19H,3-5H2/t10-/m0/s1
InChIKeyHFTFRQHLYUFHGF-JTQLQIEISA-N
MW346.27 g/mol
LogP1.74
Rot. Bonds3

About (1S)-2,2-difluoro-4-(2-hydroxyethyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol

(1S)-2,2-difluoro-4-(2-hydroxyethyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol (PubChem CID 122515496) has the molecular formula C12H11F5O4S and a molecular weight of 346.27 g/mol. Its IUPAC name is (1S)-2,2-difluoro-4-(2-hydroxyethyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol.

Molecular Properties

Compound Name(1S)-2,2-difluoro-4-(2-hydroxyethyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
PubChem CID122515496
Molecular FormulaC12H11F5O4S
Molecular Weight346.27 g/mol
Exact Mass346.03
IUPAC Name(1S)-2,2-difluoro-4-(2-hydroxyethyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
SMILESO=S(=O)(c1ccc(CCO)c2c1[C@H](O)C(F)(F)C2)C(F)(F)F
InChIInChI=1S/C12H11F5O4S/c13-11(14)5-7-6(3-4-18)1-2-8(9(7)10(11)19)22(20,21)12(15,16)17/h1-2,10,18-19H,3-5H2/t10-/m0/s1
InChIKeyHFTFRQHLYUFHGF-JTQLQIEISA-N
XLogP1.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-difluoro-4-(2-hydroxyethyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
The IUPAC name of (1S)-2,2-difluoro-4-(2-hydroxyethyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol (CID 122515496) is (1S)-2,2-difluoro-4-(2-hydroxyethyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol.
What is the SMILES notation for (1S)-2,2-difluoro-4-(2-hydroxyethyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
The canonical SMILES for (1S)-2,2-difluoro-4-(2-hydroxyethyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol is O=S(=O)(c1ccc(CCO)c2c1[C@H](O)C(F)(F)C2)C(F)(F)F.
What is the InChIKey of (1S)-2,2-difluoro-4-(2-hydroxyethyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
The InChIKey is HFTFRQHLYUFHGF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H11F5O4S/c13-11(14)5-7-6(3-4-18)1-2-8(9(7)10(11)19)22(20,21)12(15,16)17/h1-2,10,18-19H,3-5H2/t10-/m0/s1.
What are the key properties of (1S)-2,2-difluoro-4-(2-hydroxyethyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
(1S)-2,2-difluoro-4-(2-hydroxyethyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol has a molecular weight of 346.27 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-difluoro-4-(2-hydroxyethyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol is sourced from PubChem (CID 122515496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).