8-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane

C22H21F5O4S — CID 146397697

IUPAC8-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane
SMILESO=S(=O)(CC1CCC2(CC1)OCCO2)c1ccc(-c2ccc(F)cc2F)cc1C(F)(F)F
InChIInChI=1S/C22H21F5O4S/c23-16-2-3-17(19(24)12-16)15-1-4-20(18(11-15)22(25,26)27)32(28,29)13-14-5-7-21(8-6-14)30-9-10-31-21/h1-4,11-12,14H,5-10,13H2
InChIKeyOSDJBEPKEUMVDK-UHFFFAOYSA-N
MW476.46 g/mol
LogP5.36
Rot. Bonds4

About 8-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane

8-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane (PubChem CID 146397697) has the molecular formula C22H21F5O4S and a molecular weight of 476.46 g/mol. Its IUPAC name is 8-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane
PubChem CID146397697
Molecular FormulaC22H21F5O4S
Molecular Weight476.46 g/mol
Exact Mass476.11
IUPAC Name8-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane
SMILESO=S(=O)(CC1CCC2(CC1)OCCO2)c1ccc(-c2ccc(F)cc2F)cc1C(F)(F)F
InChIInChI=1S/C22H21F5O4S/c23-16-2-3-17(19(24)12-16)15-1-4-20(18(11-15)22(25,26)27)32(28,29)13-14-5-7-21(8-6-14)30-9-10-31-21/h1-4,11-12,14H,5-10,13H2
InChIKeyOSDJBEPKEUMVDK-UHFFFAOYSA-N
XLogP5.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.46
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane (CID 146397697) is 8-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane is O=S(=O)(CC1CCC2(CC1)OCCO2)c1ccc(-c2ccc(F)cc2F)cc1C(F)(F)F.
What is the InChIKey of 8-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane?
The InChIKey is OSDJBEPKEUMVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F5O4S/c23-16-2-3-17(19(24)12-16)15-1-4-20(18(11-15)22(25,26)27)32(28,29)13-14-5-7-21(8-6-14)30-9-10-31-21/h1-4,11-12,14H,5-10,13H2.
What are the key properties of 8-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane?
8-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane has a molecular weight of 476.46 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 146397697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).