4-methylbenzenesulfonic acid;(2R)-pyrrolidine-2-carboxylic acid

C12H17NO5S — CID 87577597

IUPAC4-methylbenzenesulfonic acid;(2R)-pyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(O)[C@H]1CCCN1
InChIInChI=1S/C7H8O3S.C5H9NO2/c1-6-2-4-7(5-3-6)11(8,9)10;7-5(8)4-2-1-3-6-4/h2-5H,1H3,(H,8,9,10);4,6H,1-3H2,(H,7,8)/t;4-/m.1/s1
InChIKeyXLMIVOUBVCDUPZ-FZSMXKCYSA-N
MW287.34 g/mol
LogP1.06
Rot. Bonds2

About 4-methylbenzenesulfonic acid;(2R)-pyrrolidine-2-carboxylic acid

4-methylbenzenesulfonic acid;(2R)-pyrrolidine-2-carboxylic acid (PubChem CID 87577597) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;(2R)-pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;(2R)-pyrrolidine-2-carboxylic acid
PubChem CID87577597
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name4-methylbenzenesulfonic acid;(2R)-pyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(O)[C@H]1CCCN1
InChIInChI=1S/C7H8O3S.C5H9NO2/c1-6-2-4-7(5-3-6)11(8,9)10;7-5(8)4-2-1-3-6-4/h2-5H,1H3,(H,8,9,10);4,6H,1-3H2,(H,7,8)/t;4-/m.1/s1
InChIKeyXLMIVOUBVCDUPZ-FZSMXKCYSA-N
XLogP1.06
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;(2R)-pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-methylbenzenesulfonic acid;(2R)-pyrrolidine-2-carboxylic acid (CID 87577597) is 4-methylbenzenesulfonic acid;(2R)-pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-methylbenzenesulfonic acid;(2R)-pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-methylbenzenesulfonic acid;(2R)-pyrrolidine-2-carboxylic acid is Cc1ccc(S(=O)(=O)O)cc1.O=C(O)[C@H]1CCCN1.
What is the InChIKey of 4-methylbenzenesulfonic acid;(2R)-pyrrolidine-2-carboxylic acid?
The InChIKey is XLMIVOUBVCDUPZ-FZSMXKCYSA-N. The full InChI is InChI=1S/C7H8O3S.C5H9NO2/c1-6-2-4-7(5-3-6)11(8,9)10;7-5(8)4-2-1-3-6-4/h2-5H,1H3,(H,8,9,10);4,6H,1-3H2,(H,7,8)/t;4-/m.1/s1.
What are the key properties of 4-methylbenzenesulfonic acid;(2R)-pyrrolidine-2-carboxylic acid?
4-methylbenzenesulfonic acid;(2R)-pyrrolidine-2-carboxylic acid has a molecular weight of 287.34 g/mol, XLogP of 1.06, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;(2R)-pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87577597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).