[2-(4-methylphenyl)sulfonyl-2-azaspiro[5.5]undecan-4-yl] trifluoromethanesulfinate

C18H24F3NO4S2 — CID 135033349

IUPAC[2-(4-methylphenyl)sulfonyl-2-azaspiro[5.5]undecan-4-yl] trifluoromethanesulfinate
SMILESCc1ccc(S(=O)(=O)N2CC(OS(=O)C(F)(F)F)CC3(CCCCC3)C2)cc1
InChIInChI=1S/C18H24F3NO4S2/c1-14-5-7-16(8-6-14)28(24,25)22-12-15(26-27(23)18(19,20)21)11-17(13-22)9-3-2-4-10-17/h5-8,15H,2-4,9-13H2,1H3
InChIKeyQBBWJLYKFNDTGM-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.91
Rot. Bonds4

About [2-(4-methylphenyl)sulfonyl-2-azaspiro[5.5]undecan-4-yl] trifluoromethanesulfinate

[2-(4-methylphenyl)sulfonyl-2-azaspiro[5.5]undecan-4-yl] trifluoromethanesulfinate (PubChem CID 135033349) has the molecular formula C18H24F3NO4S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is [2-(4-methylphenyl)sulfonyl-2-azaspiro[5.5]undecan-4-yl] trifluoromethanesulfinate.

Molecular Properties

Compound Name[2-(4-methylphenyl)sulfonyl-2-azaspiro[5.5]undecan-4-yl] trifluoromethanesulfinate
PubChem CID135033349
Molecular FormulaC18H24F3NO4S2
Molecular Weight439.52 g/mol
Exact Mass439.11
IUPAC Name[2-(4-methylphenyl)sulfonyl-2-azaspiro[5.5]undecan-4-yl] trifluoromethanesulfinate
SMILESCc1ccc(S(=O)(=O)N2CC(OS(=O)C(F)(F)F)CC3(CCCCC3)C2)cc1
InChIInChI=1S/C18H24F3NO4S2/c1-14-5-7-16(8-6-14)28(24,25)22-12-15(26-27(23)18(19,20)21)11-17(13-22)9-3-2-4-10-17/h5-8,15H,2-4,9-13H2,1H3
InChIKeyQBBWJLYKFNDTGM-UHFFFAOYSA-N
XLogP3.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)sulfonyl-2-azaspiro[5.5]undecan-4-yl] trifluoromethanesulfinate?
The IUPAC name of [2-(4-methylphenyl)sulfonyl-2-azaspiro[5.5]undecan-4-yl] trifluoromethanesulfinate (CID 135033349) is [2-(4-methylphenyl)sulfonyl-2-azaspiro[5.5]undecan-4-yl] trifluoromethanesulfinate.
What is the SMILES notation for [2-(4-methylphenyl)sulfonyl-2-azaspiro[5.5]undecan-4-yl] trifluoromethanesulfinate?
The canonical SMILES for [2-(4-methylphenyl)sulfonyl-2-azaspiro[5.5]undecan-4-yl] trifluoromethanesulfinate is Cc1ccc(S(=O)(=O)N2CC(OS(=O)C(F)(F)F)CC3(CCCCC3)C2)cc1.
What is the InChIKey of [2-(4-methylphenyl)sulfonyl-2-azaspiro[5.5]undecan-4-yl] trifluoromethanesulfinate?
The InChIKey is QBBWJLYKFNDTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO4S2/c1-14-5-7-16(8-6-14)28(24,25)22-12-15(26-27(23)18(19,20)21)11-17(13-22)9-3-2-4-10-17/h5-8,15H,2-4,9-13H2,1H3.
What are the key properties of [2-(4-methylphenyl)sulfonyl-2-azaspiro[5.5]undecan-4-yl] trifluoromethanesulfinate?
[2-(4-methylphenyl)sulfonyl-2-azaspiro[5.5]undecan-4-yl] trifluoromethanesulfinate has a molecular weight of 439.52 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)sulfonyl-2-azaspiro[5.5]undecan-4-yl] trifluoromethanesulfinate is sourced from PubChem (CID 135033349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).