(1S)-2,2-difluoro-4-(3-fluorocyclobutyl)oxy-7-methylsulfonyl-1,3-dihydroinden-1-ol

C14H15F3O4S — CID 134260325

IUPAC(1S)-2,2-difluoro-4-(3-fluorocyclobutyl)oxy-7-methylsulfonyl-1,3-dihydroinden-1-ol
SMILESCS(=O)(=O)c1ccc(OC2CC(F)C2)c2c1[C@H](O)C(F)(F)C2
InChIInChI=1S/C14H15F3O4S/c1-22(19,20)11-3-2-10(21-8-4-7(15)5-8)9-6-14(16,17)13(18)12(9)11/h2-3,7-8,13,18H,4-6H2,1H3/t7?,8?,13-/m0/s1
InChIKeyLNHGBUJFDYDBIR-ROKYYSGWSA-N
MW336.33 g/mol
LogP2.19
Rot. Bonds3

About (1S)-2,2-difluoro-4-(3-fluorocyclobutyl)oxy-7-methylsulfonyl-1,3-dihydroinden-1-ol

(1S)-2,2-difluoro-4-(3-fluorocyclobutyl)oxy-7-methylsulfonyl-1,3-dihydroinden-1-ol (PubChem CID 134260325) has the molecular formula C14H15F3O4S and a molecular weight of 336.33 g/mol. Its IUPAC name is (1S)-2,2-difluoro-4-(3-fluorocyclobutyl)oxy-7-methylsulfonyl-1,3-dihydroinden-1-ol.

Molecular Properties

Compound Name(1S)-2,2-difluoro-4-(3-fluorocyclobutyl)oxy-7-methylsulfonyl-1,3-dihydroinden-1-ol
PubChem CID134260325
Molecular FormulaC14H15F3O4S
Molecular Weight336.33 g/mol
Exact Mass336.06
IUPAC Name(1S)-2,2-difluoro-4-(3-fluorocyclobutyl)oxy-7-methylsulfonyl-1,3-dihydroinden-1-ol
SMILESCS(=O)(=O)c1ccc(OC2CC(F)C2)c2c1[C@H](O)C(F)(F)C2
InChIInChI=1S/C14H15F3O4S/c1-22(19,20)11-3-2-10(21-8-4-7(15)5-8)9-6-14(16,17)13(18)12(9)11/h2-3,7-8,13,18H,4-6H2,1H3/t7?,8?,13-/m0/s1
InChIKeyLNHGBUJFDYDBIR-ROKYYSGWSA-N
XLogP2.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-2,2-difluoro-4-(3-methoxycyclobutyl)oxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 134259275
(1S)-4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 122532867
4-[(5-chloro-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfonyl-1,3-dihydroinden-1-ol
CID 138638033
5-[[(1R)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]benzene-1,3-dicarbonitrile
CID 139494131
3-[[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]cyclobutane-1-carbonitrile
CID 134259314
(1R,2S,3S)-1,2-difluoro-7-(3-fluorocyclobutyl)oxy-3-methyl-4-methylsulfonyl-2,3-dihydro-1H-indene
CID 134599255
4-(3,3-difluorocyclobutyl)oxy-2,3-difluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-ol
CID 134586991
4-(3,3-difluorocyclopentyl)oxy-2,2-difluoro-7-methylsulfonyl-1,3-dihydroindene
CID 122633353
(1S,3R)-2,2,3-trifluoro-4-(3-fluorocyclobutyl)oxy-7-(fluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 122532896
(1S)-2,2-difluoro-4-(3-hydroxycyclohexen-1-yl)-7-methylsulfonyl-1,3-dihydroinden-1-ol
CID 134259084
(1S)-2,2-difluoro-4-(1-methoxypropan-2-yloxy)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 134599237
4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-methylsulfanyl-1,3-dihydroinden-1-ol
CID 145152946

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-difluoro-4-(3-fluorocyclobutyl)oxy-7-methylsulfonyl-1,3-dihydroinden-1-ol?
The IUPAC name of (1S)-2,2-difluoro-4-(3-fluorocyclobutyl)oxy-7-methylsulfonyl-1,3-dihydroinden-1-ol (CID 134260325) is (1S)-2,2-difluoro-4-(3-fluorocyclobutyl)oxy-7-methylsulfonyl-1,3-dihydroinden-1-ol.
What is the SMILES notation for (1S)-2,2-difluoro-4-(3-fluorocyclobutyl)oxy-7-methylsulfonyl-1,3-dihydroinden-1-ol?
The canonical SMILES for (1S)-2,2-difluoro-4-(3-fluorocyclobutyl)oxy-7-methylsulfonyl-1,3-dihydroinden-1-ol is CS(=O)(=O)c1ccc(OC2CC(F)C2)c2c1[C@H](O)C(F)(F)C2.
What is the InChIKey of (1S)-2,2-difluoro-4-(3-fluorocyclobutyl)oxy-7-methylsulfonyl-1,3-dihydroinden-1-ol?
The InChIKey is LNHGBUJFDYDBIR-ROKYYSGWSA-N. The full InChI is InChI=1S/C14H15F3O4S/c1-22(19,20)11-3-2-10(21-8-4-7(15)5-8)9-6-14(16,17)13(18)12(9)11/h2-3,7-8,13,18H,4-6H2,1H3/t7?,8?,13-/m0/s1.
What are the key properties of (1S)-2,2-difluoro-4-(3-fluorocyclobutyl)oxy-7-methylsulfonyl-1,3-dihydroinden-1-ol?
(1S)-2,2-difluoro-4-(3-fluorocyclobutyl)oxy-7-methylsulfonyl-1,3-dihydroinden-1-ol has a molecular weight of 336.33 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-difluoro-4-(3-fluorocyclobutyl)oxy-7-methylsulfonyl-1,3-dihydroinden-1-ol is sourced from PubChem (CID 134260325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).