4-methylbenzenesulfonate;1-propan-2-ylpiperidin-1-ium-3-one

C15H23NO4S — CID 87565304

IUPAC4-methylbenzenesulfonate;1-propan-2-ylpiperidin-1-ium-3-one
SMILESCC(C)[NH+]1CCCC(=O)C1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C8H15NO.C7H8O3S/c1-7(2)9-5-3-4-8(10)6-9;1-6-2-4-7(5-3-6)11(8,9)10/h7H,3-6H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyGJUZUAAMJXUMOW-UHFFFAOYSA-N
MW313.42 g/mol
LogP0.54
Rot. Bonds2

About 4-methylbenzenesulfonate;1-propan-2-ylpiperidin-1-ium-3-one

4-methylbenzenesulfonate;1-propan-2-ylpiperidin-1-ium-3-one (PubChem CID 87565304) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;1-propan-2-ylpiperidin-1-ium-3-one.

Molecular Properties

Compound Name4-methylbenzenesulfonate;1-propan-2-ylpiperidin-1-ium-3-one
PubChem CID87565304
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name4-methylbenzenesulfonate;1-propan-2-ylpiperidin-1-ium-3-one
SMILESCC(C)[NH+]1CCCC(=O)C1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C8H15NO.C7H8O3S/c1-7(2)9-5-3-4-8(10)6-9;1-6-2-4-7(5-3-6)11(8,9)10/h7H,3-6H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyGJUZUAAMJXUMOW-UHFFFAOYSA-N
XLogP0.54
TPSA78.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 50.54
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

2,5-Dimethyl-1-(toluene-4-sulfonyl)-piperidin-4-one
CID 3109998
Triacetonamine tosilate
CID 134275
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CID 2938589
2-Ethyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 44825799
p-Toluenesulfonate piperidinium
CID 57350464
1-(4-Methylbenzenesulfonyl)piperidin-3-one
CID 11010489
N-[3-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]acetamide
CID 4807171
{1-[(4-methylphenyl)sulfonyl](4-piperidyl)}-N-(methylpropyl)carboxamide
CID 3151607
N-(3,3-dimethyl-2-oxobutyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 3192926
(2S)-4-methyl-N-[2-methyl-5-(3-oxopiperidin-1-yl)pentan-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanamide
CID 70072572
N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 754867
2-Methyl-1-tosylpiperidin-4-one
CID 2873797

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;1-propan-2-ylpiperidin-1-ium-3-one?
The IUPAC name of 4-methylbenzenesulfonate;1-propan-2-ylpiperidin-1-ium-3-one (CID 87565304) is 4-methylbenzenesulfonate;1-propan-2-ylpiperidin-1-ium-3-one.
What is the SMILES notation for 4-methylbenzenesulfonate;1-propan-2-ylpiperidin-1-ium-3-one?
The canonical SMILES for 4-methylbenzenesulfonate;1-propan-2-ylpiperidin-1-ium-3-one is CC(C)[NH+]1CCCC(=O)C1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;1-propan-2-ylpiperidin-1-ium-3-one?
The InChIKey is GJUZUAAMJXUMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO.C7H8O3S/c1-7(2)9-5-3-4-8(10)6-9;1-6-2-4-7(5-3-6)11(8,9)10/h7H,3-6H2,1-2H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonate;1-propan-2-ylpiperidin-1-ium-3-one?
4-methylbenzenesulfonate;1-propan-2-ylpiperidin-1-ium-3-one has a molecular weight of 313.42 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;1-propan-2-ylpiperidin-1-ium-3-one is sourced from PubChem (CID 87565304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).