2-azaspiro[3.3]heptane;4-methylbenzenesulfonic acid

C13H19NO3S — CID 175981563

IUPAC2-azaspiro[3.3]heptane;4-methylbenzenesulfonic acid
SMILESC1CC2(C1)CNC2.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C6H11N/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-6(3-1)4-7-5-6/h2-5H,1H3,(H,8,9,10);7H,1-5H2
InChIKeyDGEPVYNZYHWLFA-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.00
Rot. Bonds1

About 2-azaspiro[3.3]heptane;4-methylbenzenesulfonic acid

2-azaspiro[3.3]heptane;4-methylbenzenesulfonic acid (PubChem CID 175981563) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-azaspiro[3.3]heptane;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-azaspiro[3.3]heptane;4-methylbenzenesulfonic acid
PubChem CID175981563
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name2-azaspiro[3.3]heptane;4-methylbenzenesulfonic acid
SMILESC1CC2(C1)CNC2.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C6H11N/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-6(3-1)4-7-5-6/h2-5H,1H3,(H,8,9,10);7H,1-5H2
InChIKeyDGEPVYNZYHWLFA-UHFFFAOYSA-N
XLogP2.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-azaspiro[3.3]heptane;4-methylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-azaspiro[3.3]heptane;2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptane
CID 157437716
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
4-methylbenzenesulfonic acid
CID 157221593
1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)
CID 131887991
4-methylbenzenesulfonic acid;6-(triazol-2-yl)-2-azaspiro[3.3]heptane
CID 174242562
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
benzene;4-methylbenzenesulfonic acid
CID 22637252
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448

Frequently Asked Questions

What is the IUPAC name of 2-azaspiro[3.3]heptane;4-methylbenzenesulfonic acid?
The IUPAC name of 2-azaspiro[3.3]heptane;4-methylbenzenesulfonic acid (CID 175981563) is 2-azaspiro[3.3]heptane;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-azaspiro[3.3]heptane;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-azaspiro[3.3]heptane;4-methylbenzenesulfonic acid is C1CC2(C1)CNC2.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 2-azaspiro[3.3]heptane;4-methylbenzenesulfonic acid?
The InChIKey is DGEPVYNZYHWLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C6H11N/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-6(3-1)4-7-5-6/h2-5H,1H3,(H,8,9,10);7H,1-5H2.
What are the key properties of 2-azaspiro[3.3]heptane;4-methylbenzenesulfonic acid?
2-azaspiro[3.3]heptane;4-methylbenzenesulfonic acid has a molecular weight of 269.37 g/mol, XLogP of 2.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaspiro[3.3]heptane;4-methylbenzenesulfonic acid is sourced from PubChem (CID 175981563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).