2-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)benzenesulfonic acid

C15H17F3O5S — CID 90073692

IUPAC2-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(C(F)(F)F)cc1C1CCC2(CC1)OCCO2
InChIInChI=1S/C15H17F3O5S/c16-15(17,18)11-1-2-13(24(19,20)21)12(9-11)10-3-5-14(6-4-10)22-7-8-23-14/h1-2,9-10H,3-8H2,(H,19,20,21)
InChIKeyJOYWNLGBGDICOW-UHFFFAOYSA-N
MW366.36 g/mol
LogP3.35
Rot. Bonds2

About 2-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)benzenesulfonic acid

2-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)benzenesulfonic acid (PubChem CID 90073692) has the molecular formula C15H17F3O5S and a molecular weight of 366.36 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)benzenesulfonic acid
PubChem CID90073692
Molecular FormulaC15H17F3O5S
Molecular Weight366.36 g/mol
Exact Mass366.07
IUPAC Name2-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(C(F)(F)F)cc1C1CCC2(CC1)OCCO2
InChIInChI=1S/C15H17F3O5S/c16-15(17,18)11-1-2-13(24(19,20)21)12(9-11)10-3-5-14(6-4-10)22-7-8-23-14/h1-2,9-10H,3-8H2,(H,19,20,21)
InChIKeyJOYWNLGBGDICOW-UHFFFAOYSA-N
XLogP3.35
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)benzenesulfonic acid (CID 90073692) is 2-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for 2-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)benzenesulfonic acid is O=S(=O)(O)c1ccc(C(F)(F)F)cc1C1CCC2(CC1)OCCO2.
What is the InChIKey of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)benzenesulfonic acid?
The InChIKey is JOYWNLGBGDICOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O5S/c16-15(17,18)11-1-2-13(24(19,20)21)12(9-11)10-3-5-14(6-4-10)22-7-8-23-14/h1-2,9-10H,3-8H2,(H,19,20,21).
What are the key properties of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)benzenesulfonic acid?
2-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)benzenesulfonic acid has a molecular weight of 366.36 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 90073692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).