4-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzenesulfonic acid

C12H15NO4S — CID 146270874

IUPAC4-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1N1CC2CC(C1)O2
InChIInChI=1S/C12H15NO4S/c1-8-2-3-11(18(14,15)16)5-12(8)13-6-9-4-10(7-13)17-9/h2-3,5,9-10H,4,6-7H2,1H3,(H,14,15,16)
InChIKeyWIMNCFRSTKKUHI-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.22
Rot. Bonds2

About 4-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzenesulfonic acid

4-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzenesulfonic acid (PubChem CID 146270874) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 4-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzenesulfonic acid
PubChem CID146270874
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name4-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1N1CC2CC(C1)O2
InChIInChI=1S/C12H15NO4S/c1-8-2-3-11(18(14,15)16)5-12(8)13-6-9-4-10(7-13)17-9/h2-3,5,9-10H,4,6-7H2,1H3,(H,14,15,16)
InChIKeyWIMNCFRSTKKUHI-UHFFFAOYSA-N
XLogP1.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.22
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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Related Compounds

3,4-dimethylbenzenesulfonic acid;iron
CID 174654800
3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835
calcium;3,4-dimethylbenzenesulfonic acid;hydride
CID 173320059
1-(4-methyl-3-pyrrolidin-1-ylphenyl)sulfonylpiperidine
CID 168512938
1-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 785540
[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(4-methylbenzenesulfonic acid)
CID 86755706
3-(4-aminooxolan-2-yl)-4-methylbenzenesulfonic acid
CID 88540165
calcium;3-chloro-4-methylbenzenesulfonic acid;hydride
CID 173480184
3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methylbenzenesulfonic acid
CID 87155483
1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)
CID 131887991
4-methylbenzenesulfonic acid
CID 157221593
4-methyl-3-propan-2-ylbenzenesulfonic acid
CID 18705549

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzenesulfonic acid?
The IUPAC name of 4-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzenesulfonic acid (CID 146270874) is 4-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzenesulfonic acid.
What is the SMILES notation for 4-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzenesulfonic acid?
The canonical SMILES for 4-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1N1CC2CC(C1)O2.
What is the InChIKey of 4-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzenesulfonic acid?
The InChIKey is WIMNCFRSTKKUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-8-2-3-11(18(14,15)16)5-12(8)13-6-9-4-10(7-13)17-9/h2-3,5,9-10H,4,6-7H2,1H3,(H,14,15,16).
What are the key properties of 4-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzenesulfonic acid?
4-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzenesulfonic acid has a molecular weight of 269.32 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzenesulfonic acid is sourced from PubChem (CID 146270874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).