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

C14H23NO4S — CID 19828074

IUPAC2-methylmorpholine;2-propan-2-ylbenzenesulfonic acid
SMILESCC(C)c1ccccc1S(=O)(=O)O.CC1CNCCO1
InChIInChI=1S/C9H12O3S.C5H11NO/c1-7(2)8-5-3-4-6-9(8)13(10,11)12;1-5-4-6-2-3-7-5/h3-7H,1-2H3,(H,10,11,12);5-6H,2-4H2,1H3
InChIKeyJITCEPCLTCQTAM-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.05
Rot. Bonds2

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

2-methylmorpholine;2-propan-2-ylbenzenesulfonic acid (PubChem CID 19828074) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-methylmorpholine;2-propan-2-ylbenzenesulfonic acid.

Molecular Properties

Compound Name2-methylmorpholine;2-propan-2-ylbenzenesulfonic acid
PubChem CID19828074
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Name2-methylmorpholine;2-propan-2-ylbenzenesulfonic acid
SMILESCC(C)c1ccccc1S(=O)(=O)O.CC1CNCCO1
InChIInChI=1S/C9H12O3S.C5H11NO/c1-7(2)8-5-3-4-6-9(8)13(10,11)12;1-5-4-6-2-3-7-5/h3-7H,1-2H3,(H,10,11,12);5-6H,2-4H2,1H3
InChIKeyJITCEPCLTCQTAM-UHFFFAOYSA-N
XLogP2.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-propan-2-ylbenzenesulfonic acid;toluene
CID 159050297
methanol;2-methylmorpholine
CID 144850934
cyclobutane;2-methylmorpholine
CID 67675203
2-methylmorpholine;2,2,2-trifluoroacetic acid
CID 68841730
(2S)-2-methylmorpholine;molecular hydrogen;propane
CID 144551111
2-(4-propan-2-ylphenyl)sulfonylmorpholine
CID 117037126
N-[2-(2-propan-2-ylphenoxy)ethyl]morpholine-2-carboxamide;hydrochloride
CID 119784414
2-aminosulfanyl-2-morpholin-2-yl-3H-1,3-benzothiazole-4-sulfonic acid
CID 174606283
N-[2-methyl-1-(2-methylphenyl)propyl]morpholine-2-carboxamide
CID 119782789
N-[1-(2-methylphenyl)ethyl]morpholine-2-carboxamide;hydrochloride
CID 119686063
2-(benzenesulfonyl)morpholine
CID 19848023
N-[(1S)-3-methyl-1-(2-methylphenyl)butyl]-2-[(2S)-morpholin-2-yl]acetamide
CID 129393193

Frequently Asked Questions

What is the IUPAC name of 2-methylmorpholine;2-propan-2-ylbenzenesulfonic acid?
The IUPAC name of 2-methylmorpholine;2-propan-2-ylbenzenesulfonic acid (CID 19828074) is 2-methylmorpholine;2-propan-2-ylbenzenesulfonic acid.
What is the SMILES notation for 2-methylmorpholine;2-propan-2-ylbenzenesulfonic acid?
The canonical SMILES for 2-methylmorpholine;2-propan-2-ylbenzenesulfonic acid is CC(C)c1ccccc1S(=O)(=O)O.CC1CNCCO1.
What is the InChIKey of 2-methylmorpholine;2-propan-2-ylbenzenesulfonic acid?
The InChIKey is JITCEPCLTCQTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S.C5H11NO/c1-7(2)8-5-3-4-6-9(8)13(10,11)12;1-5-4-6-2-3-7-5/h3-7H,1-2H3,(H,10,11,12);5-6H,2-4H2,1H3.
What are the key properties of 2-methylmorpholine;2-propan-2-ylbenzenesulfonic acid?
2-methylmorpholine;2-propan-2-ylbenzenesulfonic acid has a molecular weight of 301.41 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylmorpholine;2-propan-2-ylbenzenesulfonic acid is sourced from PubChem (CID 19828074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).