4-methylbenzenesulfonic acid;methyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-2-carboxylate

C15H23NO6S — CID 118159949

IUPAC4-methylbenzenesulfonic acid;methyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCC[C@H]1[C@@H](C(=O)OC)NC[C@@H]1O.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H15NO3.C7H8O3S/c1-3-5-6(10)4-9-7(5)8(11)12-2;1-6-2-4-7(5-3-6)11(8,9)10/h5-7,9-10H,3-4H2,1-2H3;2-5H,1H3,(H,8,9,10)/t5-,6+,7+;/m1./s1
InChIKeyRMIAZGFKBPOZLX-NLRFIBDTSA-N
MW345.42 g/mol
LogP0.76
Rot. Bonds3

About 4-methylbenzenesulfonic acid;methyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-2-carboxylate

4-methylbenzenesulfonic acid;methyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 118159949) has the molecular formula C15H23NO6S and a molecular weight of 345.42 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;methyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;methyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID118159949
Molecular FormulaC15H23NO6S
Molecular Weight345.42 g/mol
Exact Mass345.12
IUPAC Name4-methylbenzenesulfonic acid;methyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCC[C@H]1[C@@H](C(=O)OC)NC[C@@H]1O.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H15NO3.C7H8O3S/c1-3-5-6(10)4-9-7(5)8(11)12-2;1-6-2-4-7(5-3-6)11(8,9)10/h5-7,9-10H,3-4H2,1-2H3;2-5H,1H3,(H,8,9,10)/t5-,6+,7+;/m1./s1
InChIKeyRMIAZGFKBPOZLX-NLRFIBDTSA-N
XLogP0.76
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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;methyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of 4-methylbenzenesulfonic acid;methyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-2-carboxylate (CID 118159949) is 4-methylbenzenesulfonic acid;methyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for 4-methylbenzenesulfonic acid;methyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for 4-methylbenzenesulfonic acid;methyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-2-carboxylate is CC[C@H]1[C@@H](C(=O)OC)NC[C@@H]1O.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;methyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is RMIAZGFKBPOZLX-NLRFIBDTSA-N. The full InChI is InChI=1S/C8H15NO3.C7H8O3S/c1-3-5-6(10)4-9-7(5)8(11)12-2;1-6-2-4-7(5-3-6)11(8,9)10/h5-7,9-10H,3-4H2,1-2H3;2-5H,1H3,(H,8,9,10)/t5-,6+,7+;/m1./s1.
What are the key properties of 4-methylbenzenesulfonic acid;methyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-2-carboxylate?
4-methylbenzenesulfonic acid;methyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;methyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 118159949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).