2-(1H-indene-1-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonate

C17H20NO6S- — CID 153475448

IUPAC2-(1H-indene-1-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonate
SMILESO=C(OC(CN1CCOCC1)CS(=O)(=O)[O-])C1C=Cc2ccccc21
InChIInChI=1S/C17H21NO6S/c19-17(16-6-5-13-3-1-2-4-15(13)16)24-14(12-25(20,21)22)11-18-7-9-23-10-8-18/h1-6,14,16H,7-12H2,(H,20,21,22)/p-1
InChIKeyGLZGUGAVWFQJST-UHFFFAOYSA-M
MW366.42 g/mol
LogP0.59
Rot. Bonds6

About 2-(1H-indene-1-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonate

2-(1H-indene-1-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonate (PubChem CID 153475448) has the molecular formula C17H20NO6S- and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-(1H-indene-1-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonate.

Molecular Properties

Compound Name2-(1H-indene-1-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonate
PubChem CID153475448
Molecular FormulaC17H20NO6S-
Molecular Weight366.42 g/mol
Exact Mass366.10
IUPAC Name2-(1H-indene-1-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonate
SMILESO=C(OC(CN1CCOCC1)CS(=O)(=O)[O-])C1C=Cc2ccccc21
InChIInChI=1S/C17H21NO6S/c19-17(16-6-5-13-3-1-2-4-15(13)16)24-14(12-25(20,21)22)11-18-7-9-23-10-8-18/h1-6,14,16H,7-12H2,(H,20,21,22)/p-1
InChIKeyGLZGUGAVWFQJST-UHFFFAOYSA-M
XLogP0.59
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
2-(4-methylcyclohexanecarbonyl)oxy-3-morpholin-4-ylpropane-1-sulfonate
CID 153475401
3-morpholin-4-yl-2-prop-2-enoyloxypropane-1-sulfonate
CID 153475395
2-benzoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040781
3-morpholin-4-yl-2-[(E)-non-2-enoyl]oxypropane-1-sulfonate
CID 153475400
2-[(2-methylpropan-2-yl)oxy]-3-morpholin-4-ylpropane-1-sulfonate
CID 153475374
2-(2-methoxyethoxymethoxy)-3-morpholin-4-ylpropane-1-sulfonate
CID 153475375
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040819
4-(3-morpholin-4-yl-2-phenoxypropyl)morpholine dichloride
CID 21228856
(1-morpholin-4-yl-3-phenylmethoxypropan-2-yl) benzoate
CID 14592484
2-(3-cyclohexylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040809
3-methyl-4-morpholin-4-yl-2,2-diphenylbutanoic acid;sulfuric acid
CID 138397409

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indene-1-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonate?
The IUPAC name of 2-(1H-indene-1-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonate (CID 153475448) is 2-(1H-indene-1-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonate.
What is the SMILES notation for 2-(1H-indene-1-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonate?
The canonical SMILES for 2-(1H-indene-1-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonate is O=C(OC(CN1CCOCC1)CS(=O)(=O)[O-])C1C=Cc2ccccc21.
What is the InChIKey of 2-(1H-indene-1-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonate?
The InChIKey is GLZGUGAVWFQJST-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21NO6S/c19-17(16-6-5-13-3-1-2-4-15(13)16)24-14(12-25(20,21)22)11-18-7-9-23-10-8-18/h1-6,14,16H,7-12H2,(H,20,21,22)/p-1.
What are the key properties of 2-(1H-indene-1-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonate?
2-(1H-indene-1-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonate has a molecular weight of 366.42 g/mol, XLogP of 0.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indene-1-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonate is sourced from PubChem (CID 153475448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).