4-methylbenzenesulfonate;[(3R)-1-methyl-2-oxopyrrolidin-3-yl]azanium

C12H18N2O4S — CID 169430819

IUPAC4-methylbenzenesulfonate;[(3R)-1-methyl-2-oxopyrrolidin-3-yl]azanium
SMILESCN1CC[C@@H]([NH3+])C1=O.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C5H10N2O/c1-6-2-4-7(5-3-6)11(8,9)10;1-7-3-2-4(6)5(7)8/h2-5H,1H3,(H,8,9,10);4H,2-3,6H2,1H3/t;4-/m.1/s1
InChIKeyKLOWILKBDXTWES-FZSMXKCYSA-N
MW286.35 g/mol
LogP-0.64
Rot. Bonds1

About 4-methylbenzenesulfonate;[(3R)-1-methyl-2-oxopyrrolidin-3-yl]azanium

4-methylbenzenesulfonate;[(3R)-1-methyl-2-oxopyrrolidin-3-yl]azanium (PubChem CID 169430819) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;[(3R)-1-methyl-2-oxopyrrolidin-3-yl]azanium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;[(3R)-1-methyl-2-oxopyrrolidin-3-yl]azanium
PubChem CID169430819
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name4-methylbenzenesulfonate;[(3R)-1-methyl-2-oxopyrrolidin-3-yl]azanium
SMILESCN1CC[C@@H]([NH3+])C1=O.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C5H10N2O/c1-6-2-4-7(5-3-6)11(8,9)10;1-7-3-2-4(6)5(7)8/h2-5H,1H3,(H,8,9,10);4H,2-3,6H2,1H3/t;4-/m.1/s1
InChIKeyKLOWILKBDXTWES-FZSMXKCYSA-N
XLogP-0.64
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 5-0.64
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

1,3-dimethylpyrrolidin-2-one;methane;1,4-xylene
CID 159349569
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
bis(4-methylbenzenesulfonate);9-[2-(9-phosphoniabicyclo[3.3.1]nonan-9-yl)ethyl]-9-phosphoniabicyclo[3.3.1]nonane
CID 10876046
bis(4-methylbenzenesulfonate);trimethyl-[2-[4-[2-(trimethylazaniumyl)ethyl]piperazin-1-yl]ethyl]azanium
CID 135395378
2-fluorocyclopropan-1-amine;4-methylbenzenesulfonate
CID 22936757
sodium;deuterated water;4-methylbenzenesulfonate
CID 121303478
(1-azaniumyl-1,2,3,4-tetrahydronaphthalen-2-yl)azanium;bis(4-methylbenzenesulfonate)
CID 134926582

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;[(3R)-1-methyl-2-oxopyrrolidin-3-yl]azanium?
The IUPAC name of 4-methylbenzenesulfonate;[(3R)-1-methyl-2-oxopyrrolidin-3-yl]azanium (CID 169430819) is 4-methylbenzenesulfonate;[(3R)-1-methyl-2-oxopyrrolidin-3-yl]azanium.
What is the SMILES notation for 4-methylbenzenesulfonate;[(3R)-1-methyl-2-oxopyrrolidin-3-yl]azanium?
The canonical SMILES for 4-methylbenzenesulfonate;[(3R)-1-methyl-2-oxopyrrolidin-3-yl]azanium is CN1CC[C@@H]([NH3+])C1=O.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;[(3R)-1-methyl-2-oxopyrrolidin-3-yl]azanium?
The InChIKey is KLOWILKBDXTWES-FZSMXKCYSA-N. The full InChI is InChI=1S/C7H8O3S.C5H10N2O/c1-6-2-4-7(5-3-6)11(8,9)10;1-7-3-2-4(6)5(7)8/h2-5H,1H3,(H,8,9,10);4H,2-3,6H2,1H3/t;4-/m.1/s1.
What are the key properties of 4-methylbenzenesulfonate;[(3R)-1-methyl-2-oxopyrrolidin-3-yl]azanium?
4-methylbenzenesulfonate;[(3R)-1-methyl-2-oxopyrrolidin-3-yl]azanium has a molecular weight of 286.35 g/mol, XLogP of -0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;[(3R)-1-methyl-2-oxopyrrolidin-3-yl]azanium is sourced from PubChem (CID 169430819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).