8-fluoro-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane

C15H16F4O4S — CID 67054725

IUPAC8-fluoro-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)C1(F)CCC2(CC1)OCCO2
InChIInChI=1S/C15H16F4O4S/c16-13(4-6-14(7-5-13)22-8-9-23-14)24(20,21)12-3-1-2-11(10-12)15(17,18)19/h1-3,10H,4-9H2
InChIKeyWBHPDCBQGCBVDE-UHFFFAOYSA-N
MW368.35 g/mol
LogP3.46
Rot. Bonds2

About 8-fluoro-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane

8-fluoro-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane (PubChem CID 67054725) has the molecular formula C15H16F4O4S and a molecular weight of 368.35 g/mol. Its IUPAC name is 8-fluoro-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-fluoro-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane
PubChem CID67054725
Molecular FormulaC15H16F4O4S
Molecular Weight368.35 g/mol
Exact Mass368.07
IUPAC Name8-fluoro-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)C1(F)CCC2(CC1)OCCO2
InChIInChI=1S/C15H16F4O4S/c16-13(4-6-14(7-5-13)22-8-9-23-14)24(20,21)12-3-1-2-11(10-12)15(17,18)19/h1-3,10H,4-9H2
InChIKeyWBHPDCBQGCBVDE-UHFFFAOYSA-N
XLogP3.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-fluoro-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane (CID 67054725) is 8-fluoro-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-fluoro-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-fluoro-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane is O=S(=O)(c1cccc(C(F)(F)F)c1)C1(F)CCC2(CC1)OCCO2.
What is the InChIKey of 8-fluoro-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane?
The InChIKey is WBHPDCBQGCBVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F4O4S/c16-13(4-6-14(7-5-13)22-8-9-23-14)24(20,21)12-3-1-2-11(10-12)15(17,18)19/h1-3,10H,4-9H2.
What are the key properties of 8-fluoro-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane?
8-fluoro-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane has a molecular weight of 368.35 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 67054725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).