4-methylmorpholine;2-propan-2-ylbenzenesulfonic acid

C14H23NO4S — CID 19828064

IUPAC4-methylmorpholine;2-propan-2-ylbenzenesulfonic acid
SMILESCC(C)c1ccccc1S(=O)(=O)O.CN1CCOCC1
InChIInChI=1S/C9H12O3S.C5H11NO/c1-7(2)8-5-3-4-6-9(8)13(10,11)12;1-6-2-4-7-5-3-6/h3-7H,1-2H3,(H,10,11,12);2-5H2,1H3
InChIKeyRWAPLZMSLPOMRD-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.01
Rot. Bonds2

About 4-methylmorpholine;2-propan-2-ylbenzenesulfonic acid

4-methylmorpholine;2-propan-2-ylbenzenesulfonic acid (PubChem CID 19828064) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is 4-methylmorpholine;2-propan-2-ylbenzenesulfonic acid.

Molecular Properties

Compound Name4-methylmorpholine;2-propan-2-ylbenzenesulfonic acid
PubChem CID19828064
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Name4-methylmorpholine;2-propan-2-ylbenzenesulfonic acid
SMILESCC(C)c1ccccc1S(=O)(=O)O.CN1CCOCC1
InChIInChI=1S/C9H12O3S.C5H11NO/c1-7(2)8-5-3-4-6-9(8)13(10,11)12;1-6-2-4-7-5-3-6/h3-7H,1-2H3,(H,10,11,12);2-5H2,1H3
InChIKeyRWAPLZMSLPOMRD-UHFFFAOYSA-N
XLogP2.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methylmorpholine;2-propan-2-ylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-propan-2-ylbenzenesulfonic acid;toluene
CID 159050297
4-methylmorpholine;sulfuric acid
CID 146295231
2-methylmorpholine;2-propan-2-ylbenzenesulfonic acid
CID 19828074
1-(2-propan-2-ylphenyl)sulfonylpyrrolidine
CID 20754489
3-propan-2-ylbenzene-1,2-disulfonic acid
CID 21149752
4-(2-chloro-6-propan-2-ylphenyl)sulfonylmorpholine
CID 20754545
2-morpholin-4-ylsulfonylphenol
CID 79020270
4-morpholin-4-ylsulfonyl-N-(2-propan-2-ylphenyl)benzamide
CID 7958233
N-(2-propan-2-ylphenyl)morpholine-4-carboxamide
CID 3684146
N-(3-morpholin-4-ylpropyl)-2-propan-2-ylbenzamide
CID 143519809
2,6-di(propan-2-yl)benzenesulfonic acid
CID 18935127
N-[(2-morpholin-4-ylsulfonylphenyl)methyl]propan-2-amine
CID 60721221

Frequently Asked Questions

What is the IUPAC name of 4-methylmorpholine;2-propan-2-ylbenzenesulfonic acid?
The IUPAC name of 4-methylmorpholine;2-propan-2-ylbenzenesulfonic acid (CID 19828064) is 4-methylmorpholine;2-propan-2-ylbenzenesulfonic acid.
What is the SMILES notation for 4-methylmorpholine;2-propan-2-ylbenzenesulfonic acid?
The canonical SMILES for 4-methylmorpholine;2-propan-2-ylbenzenesulfonic acid is CC(C)c1ccccc1S(=O)(=O)O.CN1CCOCC1.
What is the InChIKey of 4-methylmorpholine;2-propan-2-ylbenzenesulfonic acid?
The InChIKey is RWAPLZMSLPOMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S.C5H11NO/c1-7(2)8-5-3-4-6-9(8)13(10,11)12;1-6-2-4-7-5-3-6/h3-7H,1-2H3,(H,10,11,12);2-5H2,1H3.
What are the key properties of 4-methylmorpholine;2-propan-2-ylbenzenesulfonic acid?
4-methylmorpholine;2-propan-2-ylbenzenesulfonic acid has a molecular weight of 301.41 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylmorpholine;2-propan-2-ylbenzenesulfonic acid is sourced from PubChem (CID 19828064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).