2-benzoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid

C14H19NO6S — CID 129040781

IUPAC2-benzoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid
SMILESO=C(OC(CN1CCOCC1)CS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C14H19NO6S/c16-14(12-4-2-1-3-5-12)21-13(11-22(17,18)19)10-15-6-8-20-9-7-15/h1-5,13H,6-11H2,(H,17,18,19)
InChIKeyNERZEZCJVVXRJC-UHFFFAOYSA-N
MW329.37 g/mol
LogP0.43
Rot. Bonds6

About 2-benzoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid

2-benzoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid (PubChem CID 129040781) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is 2-benzoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-benzoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid
PubChem CID129040781
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name2-benzoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid
SMILESO=C(OC(CN1CCOCC1)CS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C14H19NO6S/c16-14(12-4-2-1-3-5-12)21-13(11-22(17,18)19)10-15-6-8-20-9-7-15/h1-5,13H,6-11H2,(H,17,18,19)
InChIKeyNERZEZCJVVXRJC-UHFFFAOYSA-N
XLogP0.43
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(9H-fluorene-9-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040795
(1-morpholin-4-yl-3-phenylmethoxypropan-2-yl) benzoate
CID 14592484
1,3-di(piperidin-1-yl)propan-2-yl benzoate dichloride
CID 45108743
2-hexadecanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040803
2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040801
1-morpholin-4-ylpropan-2-yl 3-phenylbenzoate
CID 123332358
2-(3-cyclohexylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040809
acetonitrile;bis([1-(1,3-dioxoisoindol-2-yl)-3-morpholin-4-ylpropan-2-yl] 4-methylbenzoate)
CID 155823124
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040819
[(2S)-1-morpholin-4-ylpropan-2-yl] 3-chlorobenzoate
CID 807409
2,5-bis(morpholin-4-ylmethyl)-1,6-diphenylhexane-1,6-dione;hydrochloride
CID 6603036
2-(1H-indene-1-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonate
CID 153475448

Frequently Asked Questions

What is the IUPAC name of 2-benzoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid?
The IUPAC name of 2-benzoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid (CID 129040781) is 2-benzoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid.
What is the SMILES notation for 2-benzoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid?
The canonical SMILES for 2-benzoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid is O=C(OC(CN1CCOCC1)CS(=O)(=O)O)c1ccccc1.
What is the InChIKey of 2-benzoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid?
The InChIKey is NERZEZCJVVXRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S/c16-14(12-4-2-1-3-5-12)21-13(11-22(17,18)19)10-15-6-8-20-9-7-15/h1-5,13H,6-11H2,(H,17,18,19).
What are the key properties of 2-benzoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid?
2-benzoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid has a molecular weight of 329.37 g/mol, XLogP of 0.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid is sourced from PubChem (CID 129040781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).