4-methylbenzenesulfonate;morpholin-4-ium

C11H17NO4S — CID 71432021

IUPAC4-methylbenzenesulfonate;morpholin-4-ium
SMILESC1COCC[NH2+]1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C4H9NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-6-4-2-5-1/h2-5H,1H3,(H,8,9,10);5H,1-4H2
InChIKeyLYWVNPSVLAFTFX-UHFFFAOYSA-N
MW259.33 g/mol
LogP-0.52
Rot. Bonds1

About 4-methylbenzenesulfonate;morpholin-4-ium

4-methylbenzenesulfonate;morpholin-4-ium (PubChem CID 71432021) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;morpholin-4-ium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;morpholin-4-ium
PubChem CID71432021
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Name4-methylbenzenesulfonate;morpholin-4-ium
SMILESC1COCC[NH2+]1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C4H9NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-6-4-2-5-1/h2-5H,1H3,(H,8,9,10);5H,1-4H2
InChIKeyLYWVNPSVLAFTFX-UHFFFAOYSA-N
XLogP-0.52
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 5-0.52
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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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;morpholin-4-ium?
The IUPAC name of 4-methylbenzenesulfonate;morpholin-4-ium (CID 71432021) is 4-methylbenzenesulfonate;morpholin-4-ium.
What is the SMILES notation for 4-methylbenzenesulfonate;morpholin-4-ium?
The canonical SMILES for 4-methylbenzenesulfonate;morpholin-4-ium is C1COCC[NH2+]1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;morpholin-4-ium?
The InChIKey is LYWVNPSVLAFTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C4H9NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-6-4-2-5-1/h2-5H,1H3,(H,8,9,10);5H,1-4H2.
What are the key properties of 4-methylbenzenesulfonate;morpholin-4-ium?
4-methylbenzenesulfonate;morpholin-4-ium has a molecular weight of 259.33 g/mol, XLogP of -0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;morpholin-4-ium is sourced from PubChem (CID 71432021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).