8-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane

C15H16F4O4S — CID 67054841

IUPAC8-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane
SMILESO=S(=O)(c1cc(F)cc(C(F)(F)F)c1)C1CCC2(CC1)OCCO2
InChIInChI=1S/C15H16F4O4S/c16-11-7-10(15(17,18)19)8-13(9-11)24(20,21)12-1-3-14(4-2-12)22-5-6-23-14/h7-9,12H,1-6H2
InChIKeyAIPKVQHDDUPQJL-UHFFFAOYSA-N
MW368.35 g/mol
LogP3.30
Rot. Bonds2

About 8-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane

8-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane (PubChem CID 67054841) has the molecular formula C15H16F4O4S and a molecular weight of 368.35 g/mol. Its IUPAC name is 8-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane
PubChem CID67054841
Molecular FormulaC15H16F4O4S
Molecular Weight368.35 g/mol
Exact Mass368.07
IUPAC Name8-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane
SMILESO=S(=O)(c1cc(F)cc(C(F)(F)F)c1)C1CCC2(CC1)OCCO2
InChIInChI=1S/C15H16F4O4S/c16-11-7-10(15(17,18)19)8-13(9-11)24(20,21)12-1-3-14(4-2-12)22-5-6-23-14/h7-9,12H,1-6H2
InChIKeyAIPKVQHDDUPQJL-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane (CID 67054841) is 8-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane is O=S(=O)(c1cc(F)cc(C(F)(F)F)c1)C1CCC2(CC1)OCCO2.
What is the InChIKey of 8-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane?
The InChIKey is AIPKVQHDDUPQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F4O4S/c16-11-7-10(15(17,18)19)8-13(9-11)24(20,21)12-1-3-14(4-2-12)22-5-6-23-14/h7-9,12H,1-6H2.
What are the key properties of 8-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane?
8-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane has a molecular weight of 368.35 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 67054841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).