(1'R)-7'-(3,5-difluorophenoxy)-1',2',2'-trifluoro-4'-(trifluoromethylsulfanyl)spiro[1,3-dioxolane-2,3'-1H-indene]

C18H10F8O3S — CID 171619850

IUPAC(1'R)-7'-(3,5-difluorophenoxy)-1',2',2'-trifluoro-4'-(trifluoromethylsulfanyl)spiro[1,3-dioxolane-2,3'-1H-indene]
SMILESFc1cc(F)cc(Oc2ccc(SC(F)(F)F)c3c2[C@@H](F)C(F)(F)C32OCCO2)c1
InChIInChI=1S/C18H10F8O3S/c19-8-5-9(20)7-10(6-8)29-11-1-2-12(30-18(24,25)26)14-13(11)15(21)16(22,23)17(14)27-3-4-28-17/h1-2,5-7,15H,3-4H2/t15-/m1/s1
InChIKeyJBIAOTFTYDSODF-OAHLLOKOSA-N
MW458.33 g/mol
LogP6.23
Rot. Bonds3

About (1'R)-7'-(3,5-difluorophenoxy)-1',2',2'-trifluoro-4'-(trifluoromethylsulfanyl)spiro[1,3-dioxolane-2,3'-1H-indene]

(1'R)-7'-(3,5-difluorophenoxy)-1',2',2'-trifluoro-4'-(trifluoromethylsulfanyl)spiro[1,3-dioxolane-2,3'-1H-indene] (PubChem CID 171619850) has the molecular formula C18H10F8O3S and a molecular weight of 458.33 g/mol. Its IUPAC name is (1'R)-7'-(3,5-difluorophenoxy)-1',2',2'-trifluoro-4'-(trifluoromethylsulfanyl)spiro[1,3-dioxolane-2,3'-1H-indene].

Molecular Properties

Compound Name(1'R)-7'-(3,5-difluorophenoxy)-1',2',2'-trifluoro-4'-(trifluoromethylsulfanyl)spiro[1,3-dioxolane-2,3'-1H-indene]
PubChem CID171619850
Molecular FormulaC18H10F8O3S
Molecular Weight458.33 g/mol
Exact Mass458.02
IUPAC Name(1'R)-7'-(3,5-difluorophenoxy)-1',2',2'-trifluoro-4'-(trifluoromethylsulfanyl)spiro[1,3-dioxolane-2,3'-1H-indene]
SMILESFc1cc(F)cc(Oc2ccc(SC(F)(F)F)c3c2[C@@H](F)C(F)(F)C32OCCO2)c1
InChIInChI=1S/C18H10F8O3S/c19-8-5-9(20)7-10(6-8)29-11-1-2-12(30-18(24,25)26)14-13(11)15(21)16(22,23)17(14)27-3-4-28-17/h1-2,5-7,15H,3-4H2/t15-/m1/s1
InChIKeyJBIAOTFTYDSODF-OAHLLOKOSA-N
XLogP6.23
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.33
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1'R)-7'-(3,5-difluorophenoxy)-1',2',2'-trifluoro-4'-(trifluoromethylsulfanyl)spiro[1,3-dioxolane-2,3'-1H-indene]?
The IUPAC name of (1'R)-7'-(3,5-difluorophenoxy)-1',2',2'-trifluoro-4'-(trifluoromethylsulfanyl)spiro[1,3-dioxolane-2,3'-1H-indene] (CID 171619850) is (1'R)-7'-(3,5-difluorophenoxy)-1',2',2'-trifluoro-4'-(trifluoromethylsulfanyl)spiro[1,3-dioxolane-2,3'-1H-indene].
What is the SMILES notation for (1'R)-7'-(3,5-difluorophenoxy)-1',2',2'-trifluoro-4'-(trifluoromethylsulfanyl)spiro[1,3-dioxolane-2,3'-1H-indene]?
The canonical SMILES for (1'R)-7'-(3,5-difluorophenoxy)-1',2',2'-trifluoro-4'-(trifluoromethylsulfanyl)spiro[1,3-dioxolane-2,3'-1H-indene] is Fc1cc(F)cc(Oc2ccc(SC(F)(F)F)c3c2[C@@H](F)C(F)(F)C32OCCO2)c1.
What is the InChIKey of (1'R)-7'-(3,5-difluorophenoxy)-1',2',2'-trifluoro-4'-(trifluoromethylsulfanyl)spiro[1,3-dioxolane-2,3'-1H-indene]?
The InChIKey is JBIAOTFTYDSODF-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H10F8O3S/c19-8-5-9(20)7-10(6-8)29-11-1-2-12(30-18(24,25)26)14-13(11)15(21)16(22,23)17(14)27-3-4-28-17/h1-2,5-7,15H,3-4H2/t15-/m1/s1.
What are the key properties of (1'R)-7'-(3,5-difluorophenoxy)-1',2',2'-trifluoro-4'-(trifluoromethylsulfanyl)spiro[1,3-dioxolane-2,3'-1H-indene]?
(1'R)-7'-(3,5-difluorophenoxy)-1',2',2'-trifluoro-4'-(trifluoromethylsulfanyl)spiro[1,3-dioxolane-2,3'-1H-indene] has a molecular weight of 458.33 g/mol, XLogP of 6.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R)-7'-(3,5-difluorophenoxy)-1',2',2'-trifluoro-4'-(trifluoromethylsulfanyl)spiro[1,3-dioxolane-2,3'-1H-indene] is sourced from PubChem (CID 171619850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).