4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholin-4-ium

C13H18FN2O5S+ — CID 5018777

IUPAC4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholin-4-ium
SMILESO=[N+]([O-])c1cc(S(=O)(=O)CCC[NH+]2CCOCC2)ccc1F
InChIInChI=1S/C13H17FN2O5S/c14-12-3-2-11(10-13(12)16(17)18)22(19,20)9-1-4-15-5-7-21-8-6-15/h2-3,10H,1,4-9H2/p+1
InChIKeyIEHAEFFWCRXYSF-UHFFFAOYSA-O
MW333.36 g/mol
LogP-0.19
Rot. Bonds6

About 4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholin-4-ium

4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholin-4-ium (PubChem CID 5018777) has the molecular formula C13H18FN2O5S+ and a molecular weight of 333.36 g/mol. Its IUPAC name is 4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholin-4-ium.

Molecular Properties

Compound Name4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholin-4-ium
PubChem CID5018777
Molecular FormulaC13H18FN2O5S+
Molecular Weight333.36 g/mol
Exact Mass333.09
IUPAC Name4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholin-4-ium
SMILESO=[N+]([O-])c1cc(S(=O)(=O)CCC[NH+]2CCOCC2)ccc1F
InChIInChI=1S/C13H17FN2O5S/c14-12-3-2-11(10-13(12)16(17)18)22(19,20)9-1-4-15-5-7-21-8-6-15/h2-3,10H,1,4-9H2/p+1
InChIKeyIEHAEFFWCRXYSF-UHFFFAOYSA-O
XLogP-0.19
TPSA90.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholin-4-ium?
The IUPAC name of 4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholin-4-ium (CID 5018777) is 4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholin-4-ium.
What is the SMILES notation for 4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholin-4-ium?
The canonical SMILES for 4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholin-4-ium is O=[N+]([O-])c1cc(S(=O)(=O)CCC[NH+]2CCOCC2)ccc1F.
What is the InChIKey of 4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholin-4-ium?
The InChIKey is IEHAEFFWCRXYSF-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17FN2O5S/c14-12-3-2-11(10-13(12)16(17)18)22(19,20)9-1-4-15-5-7-21-8-6-15/h2-3,10H,1,4-9H2/p+1.
What are the key properties of 4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholin-4-ium?
4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholin-4-ium has a molecular weight of 333.36 g/mol, XLogP of -0.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholin-4-ium is sourced from PubChem (CID 5018777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).