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

C14H15F5O5S — CID 134599237

IUPAC(1S)-2,2-difluoro-4-(1-methoxypropan-2-yloxy)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
SMILESCOCC(C)Oc1ccc(S(=O)(=O)C(F)(F)F)c2c1CC(F)(F)[C@H]2O
InChIInChI=1S/C14H15F5O5S/c1-7(6-23-2)24-9-3-4-10(25(21,22)14(17,18)19)11-8(9)5-13(15,16)12(11)20/h3-4,7,12,20H,5-6H2,1-2H3/t7?,12-/m0/s1
InChIKeyMGMPWWRYGCWCFR-LRUBCLLZSA-N
MW390.33 g/mol
LogP2.62
Rot. Bonds5

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

(1S)-2,2-difluoro-4-(1-methoxypropan-2-yloxy)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol (PubChem CID 134599237) has the molecular formula C14H15F5O5S and a molecular weight of 390.33 g/mol. Its IUPAC name is (1S)-2,2-difluoro-4-(1-methoxypropan-2-yloxy)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol.

Molecular Properties

Compound Name(1S)-2,2-difluoro-4-(1-methoxypropan-2-yloxy)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
PubChem CID134599237
Molecular FormulaC14H15F5O5S
Molecular Weight390.33 g/mol
Exact Mass390.06
IUPAC Name(1S)-2,2-difluoro-4-(1-methoxypropan-2-yloxy)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
SMILESCOCC(C)Oc1ccc(S(=O)(=O)C(F)(F)F)c2c1CC(F)(F)[C@H]2O
InChIInChI=1S/C14H15F5O5S/c1-7(6-23-2)24-9-3-4-10(25(21,22)14(17,18)19)11-8(9)5-13(15,16)12(11)20/h3-4,7,12,20H,5-6H2,1-2H3/t7?,12-/m0/s1
InChIKeyMGMPWWRYGCWCFR-LRUBCLLZSA-N
XLogP2.62
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-difluoro-4-(1-methoxypropan-2-yloxy)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
The IUPAC name of (1S)-2,2-difluoro-4-(1-methoxypropan-2-yloxy)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol (CID 134599237) is (1S)-2,2-difluoro-4-(1-methoxypropan-2-yloxy)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol.
What is the SMILES notation for (1S)-2,2-difluoro-4-(1-methoxypropan-2-yloxy)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
The canonical SMILES for (1S)-2,2-difluoro-4-(1-methoxypropan-2-yloxy)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol is COCC(C)Oc1ccc(S(=O)(=O)C(F)(F)F)c2c1CC(F)(F)[C@H]2O.
What is the InChIKey of (1S)-2,2-difluoro-4-(1-methoxypropan-2-yloxy)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
The InChIKey is MGMPWWRYGCWCFR-LRUBCLLZSA-N. The full InChI is InChI=1S/C14H15F5O5S/c1-7(6-23-2)24-9-3-4-10(25(21,22)14(17,18)19)11-8(9)5-13(15,16)12(11)20/h3-4,7,12,20H,5-6H2,1-2H3/t7?,12-/m0/s1.
What are the key properties of (1S)-2,2-difluoro-4-(1-methoxypropan-2-yloxy)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
(1S)-2,2-difluoro-4-(1-methoxypropan-2-yloxy)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol has a molecular weight of 390.33 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-difluoro-4-(1-methoxypropan-2-yloxy)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol is sourced from PubChem (CID 134599237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).