(1R,2S,3S)-1,2-difluoro-7-(3-fluorocyclobutyl)oxy-3-methyl-4-methylsulfonyl-2,3-dihydro-1H-indene

C15H17F3O3S — CID 134599255

IUPAC(1R,2S,3S)-1,2-difluoro-7-(3-fluorocyclobutyl)oxy-3-methyl-4-methylsulfonyl-2,3-dihydro-1H-indene
SMILESC[C@H]1c2c(S(C)(=O)=O)ccc(OC3CC(F)C3)c2[C@@H](F)[C@H]1F
InChIInChI=1S/C15H17F3O3S/c1-7-12-11(22(2,19)20)4-3-10(13(12)15(18)14(7)17)21-9-5-8(16)6-9/h3-4,7-9,14-15H,5-6H2,1-2H3/t7-,8?,9?,14-,15+/m0/s1
InChIKeyUYDFKTCPJYYZSN-FTYXHMNLSA-N
MW334.36 g/mol
LogP3.44
Rot. Bonds3

About (1R,2S,3S)-1,2-difluoro-7-(3-fluorocyclobutyl)oxy-3-methyl-4-methylsulfonyl-2,3-dihydro-1H-indene

(1R,2S,3S)-1,2-difluoro-7-(3-fluorocyclobutyl)oxy-3-methyl-4-methylsulfonyl-2,3-dihydro-1H-indene (PubChem CID 134599255) has the molecular formula C15H17F3O3S and a molecular weight of 334.36 g/mol. Its IUPAC name is (1R,2S,3S)-1,2-difluoro-7-(3-fluorocyclobutyl)oxy-3-methyl-4-methylsulfonyl-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name(1R,2S,3S)-1,2-difluoro-7-(3-fluorocyclobutyl)oxy-3-methyl-4-methylsulfonyl-2,3-dihydro-1H-indene
PubChem CID134599255
Molecular FormulaC15H17F3O3S
Molecular Weight334.36 g/mol
Exact Mass334.09
IUPAC Name(1R,2S,3S)-1,2-difluoro-7-(3-fluorocyclobutyl)oxy-3-methyl-4-methylsulfonyl-2,3-dihydro-1H-indene
SMILESC[C@H]1c2c(S(C)(=O)=O)ccc(OC3CC(F)C3)c2[C@@H](F)[C@H]1F
InChIInChI=1S/C15H17F3O3S/c1-7-12-11(22(2,19)20)4-3-10(13(12)15(18)14(7)17)21-9-5-8(16)6-9/h3-4,7-9,14-15H,5-6H2,1-2H3/t7-,8?,9?,14-,15+/m0/s1
InChIKeyUYDFKTCPJYYZSN-FTYXHMNLSA-N
XLogP3.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-1,2-difluoro-7-(3-fluorocyclobutyl)oxy-3-methyl-4-methylsulfonyl-2,3-dihydro-1H-indene?
The IUPAC name of (1R,2S,3S)-1,2-difluoro-7-(3-fluorocyclobutyl)oxy-3-methyl-4-methylsulfonyl-2,3-dihydro-1H-indene (CID 134599255) is (1R,2S,3S)-1,2-difluoro-7-(3-fluorocyclobutyl)oxy-3-methyl-4-methylsulfonyl-2,3-dihydro-1H-indene.
What is the SMILES notation for (1R,2S,3S)-1,2-difluoro-7-(3-fluorocyclobutyl)oxy-3-methyl-4-methylsulfonyl-2,3-dihydro-1H-indene?
The canonical SMILES for (1R,2S,3S)-1,2-difluoro-7-(3-fluorocyclobutyl)oxy-3-methyl-4-methylsulfonyl-2,3-dihydro-1H-indene is C[C@H]1c2c(S(C)(=O)=O)ccc(OC3CC(F)C3)c2[C@@H](F)[C@H]1F.
What is the InChIKey of (1R,2S,3S)-1,2-difluoro-7-(3-fluorocyclobutyl)oxy-3-methyl-4-methylsulfonyl-2,3-dihydro-1H-indene?
The InChIKey is UYDFKTCPJYYZSN-FTYXHMNLSA-N. The full InChI is InChI=1S/C15H17F3O3S/c1-7-12-11(22(2,19)20)4-3-10(13(12)15(18)14(7)17)21-9-5-8(16)6-9/h3-4,7-9,14-15H,5-6H2,1-2H3/t7-,8?,9?,14-,15+/m0/s1.
What are the key properties of (1R,2S,3S)-1,2-difluoro-7-(3-fluorocyclobutyl)oxy-3-methyl-4-methylsulfonyl-2,3-dihydro-1H-indene?
(1R,2S,3S)-1,2-difluoro-7-(3-fluorocyclobutyl)oxy-3-methyl-4-methylsulfonyl-2,3-dihydro-1H-indene has a molecular weight of 334.36 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-1,2-difluoro-7-(3-fluorocyclobutyl)oxy-3-methyl-4-methylsulfonyl-2,3-dihydro-1H-indene is sourced from PubChem (CID 134599255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).