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

C16H18BrF3O4S — CID 146397646

IUPAC8-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane
SMILESO=S(=O)(CC1CCC2(CC1)OCCO2)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C16H18BrF3O4S/c17-12-1-2-14(13(9-12)16(18,19)20)25(21,22)10-11-3-5-15(6-4-11)23-7-8-24-15/h1-2,9,11H,3-8,10H2
InChIKeyLSQLYJXDWOZFBU-UHFFFAOYSA-N
MW443.28 g/mol
LogP4.17
Rot. Bonds3

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

8-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane (PubChem CID 146397646) has the molecular formula C16H18BrF3O4S and a molecular weight of 443.28 g/mol. Its IUPAC name is 8-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane
PubChem CID146397646
Molecular FormulaC16H18BrF3O4S
Molecular Weight443.28 g/mol
Exact Mass442.01
IUPAC Name8-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane
SMILESO=S(=O)(CC1CCC2(CC1)OCCO2)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C16H18BrF3O4S/c17-12-1-2-14(13(9-12)16(18,19)20)25(21,22)10-11-3-5-15(6-4-11)23-7-8-24-15/h1-2,9,11H,3-8,10H2
InChIKeyLSQLYJXDWOZFBU-UHFFFAOYSA-N
XLogP4.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.28
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane (CID 146397646) is 8-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane is O=S(=O)(CC1CCC2(CC1)OCCO2)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 8-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane?
The InChIKey is LSQLYJXDWOZFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrF3O4S/c17-12-1-2-14(13(9-12)16(18,19)20)25(21,22)10-11-3-5-15(6-4-11)23-7-8-24-15/h1-2,9,11H,3-8,10H2.
What are the key properties of 8-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane?
8-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane has a molecular weight of 443.28 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 146397646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).