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

C14H11F7O4S — CID 122532867

IUPAC(1S)-4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
SMILESO=S(=O)(c1ccc(OC2CC(F)(F)C2)c2c1[C@H](O)C(F)(F)C2)C(F)(F)F
InChIInChI=1S/C14H11F7O4S/c15-12(16)3-6(4-12)25-8-1-2-9(26(23,24)14(19,20)21)10-7(8)5-13(17,18)11(10)22/h1-2,6,11,22H,3-5H2/t11-/m0/s1
InChIKeyZQNPTKILJBIOLA-NSHDSACASA-N
MW408.29 g/mol
LogP3.38
Rot. Bonds3

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

(1S)-4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol (PubChem CID 122532867) has the molecular formula C14H11F7O4S and a molecular weight of 408.29 g/mol. Its IUPAC name is (1S)-4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol.

Molecular Properties

Compound Name(1S)-4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
PubChem CID122532867
Molecular FormulaC14H11F7O4S
Molecular Weight408.29 g/mol
Exact Mass408.03
IUPAC Name(1S)-4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
SMILESO=S(=O)(c1ccc(OC2CC(F)(F)C2)c2c1[C@H](O)C(F)(F)C2)C(F)(F)F
InChIInChI=1S/C14H11F7O4S/c15-12(16)3-6(4-12)25-8-1-2-9(26(23,24)14(19,20)21)10-7(8)5-13(17,18)11(10)22/h1-2,6,11,22H,3-5H2/t11-/m0/s1
InChIKeyZQNPTKILJBIOLA-NSHDSACASA-N
XLogP3.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
The IUPAC name of (1S)-4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol (CID 122532867) is (1S)-4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol.
What is the SMILES notation for (1S)-4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
The canonical SMILES for (1S)-4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol is O=S(=O)(c1ccc(OC2CC(F)(F)C2)c2c1[C@H](O)C(F)(F)C2)C(F)(F)F.
What is the InChIKey of (1S)-4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
The InChIKey is ZQNPTKILJBIOLA-NSHDSACASA-N. The full InChI is InChI=1S/C14H11F7O4S/c15-12(16)3-6(4-12)25-8-1-2-9(26(23,24)14(19,20)21)10-7(8)5-13(17,18)11(10)22/h1-2,6,11,22H,3-5H2/t11-/m0/s1.
What are the key properties of (1S)-4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
(1S)-4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol has a molecular weight of 408.29 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol is sourced from PubChem (CID 122532867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).