4-methylbenzenesulfonic acid;6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azaspiro[3.3]heptane

C19H21F3N2O4S — CID 174242589

IUPAC4-methylbenzenesulfonic acid;6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azaspiro[3.3]heptane
SMILESCc1ccc(S(=O)(=O)O)cc1.FC(F)(F)c1ccc(OC2CC3(CNC3)C2)cn1
InChIInChI=1S/C12H13F3N2O.C7H8O3S/c13-12(14,15)10-2-1-8(5-17-10)18-9-3-11(4-9)6-16-7-11;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,5,9,16H,3-4,6-7H2;2-5H,1H3,(H,8,9,10)
InChIKeyXZMGWQLXMPEDCI-UHFFFAOYSA-N
MW430.45 g/mol
LogP3.47
Rot. Bonds3

About 4-methylbenzenesulfonic acid;6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azaspiro[3.3]heptane

4-methylbenzenesulfonic acid;6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azaspiro[3.3]heptane (PubChem CID 174242589) has the molecular formula C19H21F3N2O4S and a molecular weight of 430.45 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azaspiro[3.3]heptane.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azaspiro[3.3]heptane
PubChem CID174242589
Molecular FormulaC19H21F3N2O4S
Molecular Weight430.45 g/mol
Exact Mass430.12
IUPAC Name4-methylbenzenesulfonic acid;6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azaspiro[3.3]heptane
SMILESCc1ccc(S(=O)(=O)O)cc1.FC(F)(F)c1ccc(OC2CC3(CNC3)C2)cn1
InChIInChI=1S/C12H13F3N2O.C7H8O3S/c13-12(14,15)10-2-1-8(5-17-10)18-9-3-11(4-9)6-16-7-11;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,5,9,16H,3-4,6-7H2;2-5H,1H3,(H,8,9,10)
InChIKeyXZMGWQLXMPEDCI-UHFFFAOYSA-N
XLogP3.47
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(azetidin-3-yloxy)-2-(trifluoromethyl)pyridine;4-methylbenzenesulfonic acid
CID 174242581
6-(2-azaspiro[3.3]heptan-6-ylmethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyrazine;4-methylbenzenesulfonic acid
CID 170785116
4-methylbenzenesulfonic acid;6-(triazol-2-yl)-2-azaspiro[3.3]heptane
CID 174242562
2-azaspiro[3.3]heptane;4-methylbenzenesulfonic acid
CID 175981563
3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutan-1-amine
CID 146203808
N-ethyl-6-(trifluoromethyl)pyridin-3-amine;4-methylbenzenesulfonic acid
CID 174705204
5-(azetidin-3-yloxy)-2-tert-butylpyridine
CID 134595579
6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-azaspiro[3.3]heptane
CID 162745967
4-methylbenzenesulfonic acid;3-[[2-methyl-4-(trifluoromethyl)phenyl]methoxy]azetidine
CID 130475856
4-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;1-(phenoxymethyl)-2-azabicyclo[2.1.1]hexane
CID 25140066
7-(4-methylphenoxy)-2-azaspiro[3.5]nonane
CID 175711448

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azaspiro[3.3]heptane?
The IUPAC name of 4-methylbenzenesulfonic acid;6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azaspiro[3.3]heptane (CID 174242589) is 4-methylbenzenesulfonic acid;6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azaspiro[3.3]heptane.
What is the SMILES notation for 4-methylbenzenesulfonic acid;6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azaspiro[3.3]heptane?
The canonical SMILES for 4-methylbenzenesulfonic acid;6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azaspiro[3.3]heptane is Cc1ccc(S(=O)(=O)O)cc1.FC(F)(F)c1ccc(OC2CC3(CNC3)C2)cn1.
What is the InChIKey of 4-methylbenzenesulfonic acid;6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azaspiro[3.3]heptane?
The InChIKey is XZMGWQLXMPEDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O.C7H8O3S/c13-12(14,15)10-2-1-8(5-17-10)18-9-3-11(4-9)6-16-7-11;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,5,9,16H,3-4,6-7H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azaspiro[3.3]heptane?
4-methylbenzenesulfonic acid;6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azaspiro[3.3]heptane has a molecular weight of 430.45 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azaspiro[3.3]heptane is sourced from PubChem (CID 174242589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).