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

C15H15F5O5S — CID 134259275

IUPAC(1S)-2,2-difluoro-4-(3-methoxycyclobutyl)oxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
SMILESCOC1CC(Oc2ccc(S(=O)(=O)C(F)(F)F)c3c2CC(F)(F)[C@H]3O)C1
InChIInChI=1S/C15H15F5O5S/c1-24-7-4-8(5-7)25-10-2-3-11(26(22,23)15(18,19)20)12-9(10)6-14(16,17)13(12)21/h2-3,7-8,13,21H,4-6H2,1H3/t7?,8?,13-/m0/s1
InChIKeyQUOBIBRVSROUDH-ROKYYSGWSA-N
MW402.34 g/mol
LogP2.76
Rot. Bonds4

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

(1S)-2,2-difluoro-4-(3-methoxycyclobutyl)oxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol (PubChem CID 134259275) has the molecular formula C15H15F5O5S and a molecular weight of 402.34 g/mol. Its IUPAC name is (1S)-2,2-difluoro-4-(3-methoxycyclobutyl)oxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol.

Molecular Properties

Compound Name(1S)-2,2-difluoro-4-(3-methoxycyclobutyl)oxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
PubChem CID134259275
Molecular FormulaC15H15F5O5S
Molecular Weight402.34 g/mol
Exact Mass402.06
IUPAC Name(1S)-2,2-difluoro-4-(3-methoxycyclobutyl)oxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
SMILESCOC1CC(Oc2ccc(S(=O)(=O)C(F)(F)F)c3c2CC(F)(F)[C@H]3O)C1
InChIInChI=1S/C15H15F5O5S/c1-24-7-4-8(5-7)25-10-2-3-11(26(22,23)15(18,19)20)12-9(10)6-14(16,17)13(12)21/h2-3,7-8,13,21H,4-6H2,1H3/t7?,8?,13-/m0/s1
InChIKeyQUOBIBRVSROUDH-ROKYYSGWSA-N
XLogP2.76
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-2,2-difluoro-4-(3-methoxycyclobutyl)oxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol with MolForge

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Related Compounds

(1S)-4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 122532867
(1S)-2,2-difluoro-4-(3-fluorocyclobutyl)oxy-7-methylsulfonyl-1,3-dihydroinden-1-ol
CID 134260325
(1S)-2,2-difluoro-4-(1-methoxypropan-2-yloxy)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 134599237
methyl 2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]acetate
CID 134259207
2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]propanoic acid
CID 134259212
2,2-difluoro-4-[(1R,3R)-3-hydroxycyclohexyl]-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 140843343
(1S)-2,2-difluoro-4-(2-hydroxyethyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 122515496
(1S)-4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-(trifluoromethyl)-1,3-dihydroinden-1-ol
CID 134259153
(2S)-2-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]-5,5-dimethylcycloheptan-1-one
CID 134260258
(1S)-4-(2-amino-3-pyridinyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 134259119
2,2-difluoro-4-(5-isocyano-3-pyridinyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 155627537
3-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]benzonitrile
CID 134259145

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-difluoro-4-(3-methoxycyclobutyl)oxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
The IUPAC name of (1S)-2,2-difluoro-4-(3-methoxycyclobutyl)oxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol (CID 134259275) is (1S)-2,2-difluoro-4-(3-methoxycyclobutyl)oxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol.
What is the SMILES notation for (1S)-2,2-difluoro-4-(3-methoxycyclobutyl)oxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
The canonical SMILES for (1S)-2,2-difluoro-4-(3-methoxycyclobutyl)oxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol is COC1CC(Oc2ccc(S(=O)(=O)C(F)(F)F)c3c2CC(F)(F)[C@H]3O)C1.
What is the InChIKey of (1S)-2,2-difluoro-4-(3-methoxycyclobutyl)oxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
The InChIKey is QUOBIBRVSROUDH-ROKYYSGWSA-N. The full InChI is InChI=1S/C15H15F5O5S/c1-24-7-4-8(5-7)25-10-2-3-11(26(22,23)15(18,19)20)12-9(10)6-14(16,17)13(12)21/h2-3,7-8,13,21H,4-6H2,1H3/t7?,8?,13-/m0/s1.
What are the key properties of (1S)-2,2-difluoro-4-(3-methoxycyclobutyl)oxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
(1S)-2,2-difluoro-4-(3-methoxycyclobutyl)oxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol has a molecular weight of 402.34 g/mol, XLogP of 2.76, 4 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-(3-methoxycyclobutyl)oxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol is sourced from PubChem (CID 134259275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).