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

C21H22F2O4S — CID 146397633

IUPAC8-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane
SMILESO=S(=O)(CC1CCC2(CC1)OCCO2)c1ccc(-c2ccc(F)cc2F)cc1
InChIInChI=1S/C21H22F2O4S/c22-17-3-6-19(20(23)13-17)16-1-4-18(5-2-16)28(24,25)14-15-7-9-21(10-8-15)26-11-12-27-21/h1-6,13,15H,7-12,14H2
InChIKeyRXZIFYLMJDGVMF-UHFFFAOYSA-N
MW408.47 g/mol
LogP4.34
Rot. Bonds4

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

8-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane (PubChem CID 146397633) has the molecular formula C21H22F2O4S and a molecular weight of 408.47 g/mol. Its IUPAC name is 8-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane
PubChem CID146397633
Molecular FormulaC21H22F2O4S
Molecular Weight408.47 g/mol
Exact Mass408.12
IUPAC Name8-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane
SMILESO=S(=O)(CC1CCC2(CC1)OCCO2)c1ccc(-c2ccc(F)cc2F)cc1
InChIInChI=1S/C21H22F2O4S/c22-17-3-6-19(20(23)13-17)16-1-4-18(5-2-16)28(24,25)14-15-7-9-21(10-8-15)26-11-12-27-21/h1-6,13,15H,7-12,14H2
InChIKeyRXZIFYLMJDGVMF-UHFFFAOYSA-N
XLogP4.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 54.34
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)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane (CID 146397633) is 8-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane is O=S(=O)(CC1CCC2(CC1)OCCO2)c1ccc(-c2ccc(F)cc2F)cc1.
What is the InChIKey of 8-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane?
The InChIKey is RXZIFYLMJDGVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2O4S/c22-17-3-6-19(20(23)13-17)16-1-4-18(5-2-16)28(24,25)14-15-7-9-21(10-8-15)26-11-12-27-21/h1-6,13,15H,7-12,14H2.
What are the key properties of 8-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane?
8-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane has a molecular weight of 408.47 g/mol, XLogP of 4.34, 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)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 146397633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).