2-(9H-fluorene-9-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid

C21H23NO6S — CID 129040795

IUPAC2-(9H-fluorene-9-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
SMILESO=C(OC(CN1CCOCC1)CS(=O)(=O)O)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H23NO6S/c23-21(28-15(14-29(24,25)26)13-22-9-11-27-12-10-22)20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,15,20H,9-14H2,(H,24,25,26)
InChIKeyVYBUFVSJJBFKMD-UHFFFAOYSA-N
MW417.48 g/mol
LogP1.93
Rot. Bonds6

About 2-(9H-fluorene-9-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid

2-(9H-fluorene-9-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid (PubChem CID 129040795) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is 2-(9H-fluorene-9-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(9H-fluorene-9-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
PubChem CID129040795
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name2-(9H-fluorene-9-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
SMILESO=C(OC(CN1CCOCC1)CS(=O)(=O)O)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H23NO6S/c23-21(28-15(14-29(24,25)26)13-22-9-11-27-12-10-22)20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,15,20H,9-14H2,(H,24,25,26)
InChIKeyVYBUFVSJJBFKMD-UHFFFAOYSA-N
XLogP1.93
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 51.93
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-benzoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040781
2-(1H-indene-1-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonate
CID 153475448
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040819
2-hexadecanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040803
2-(3-cyclohexylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040809
2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040801
2-hexoxy-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040791
2-decoxy-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040794
2-(4-methylcyclohexanecarbonyl)oxy-3-morpholin-4-ylpropane-1-sulfonate
CID 153475401
3-morpholin-4-yl-2-prop-2-enoyloxypropane-1-sulfonate
CID 153475395
4-(3-morpholin-4-yl-2-phenoxypropyl)morpholine dichloride
CID 21228856
(1-morpholin-4-yl-3-phenylmethoxypropan-2-yl) benzoate
CID 14592484

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluorene-9-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid?
The IUPAC name of 2-(9H-fluorene-9-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid (CID 129040795) is 2-(9H-fluorene-9-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid.
What is the SMILES notation for 2-(9H-fluorene-9-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid?
The canonical SMILES for 2-(9H-fluorene-9-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid is O=C(OC(CN1CCOCC1)CS(=O)(=O)O)C1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-(9H-fluorene-9-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid?
The InChIKey is VYBUFVSJJBFKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c23-21(28-15(14-29(24,25)26)13-22-9-11-27-12-10-22)20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,15,20H,9-14H2,(H,24,25,26).
What are the key properties of 2-(9H-fluorene-9-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid?
2-(9H-fluorene-9-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid has a molecular weight of 417.48 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluorene-9-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid is sourced from PubChem (CID 129040795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).