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

C13H18ClFN2O5S — CID 2898331

IUPAC4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholin-4-ium chloride
SMILESO=[N+]([O-])c1cc(S(=O)(=O)CCC[NH+]2CCOCC2)ccc1F.[Cl-]
InChIInChI=1S/C13H17FN2O5S.ClH/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;1H
InChIKeyHFKAMDQCCYZDPM-UHFFFAOYSA-N
MW368.81 g/mol
LogP-3.18
Rot. Bonds6

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

4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholin-4-ium chloride (PubChem CID 2898331) has the molecular formula C13H18ClFN2O5S and a molecular weight of 368.81 g/mol. Its IUPAC name is 4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholin-4-ium chloride.

Molecular Properties

Compound Name4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholin-4-ium chloride
PubChem CID2898331
Molecular FormulaC13H18ClFN2O5S
Molecular Weight368.81 g/mol
Exact Mass368.06
IUPAC Name4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholin-4-ium chloride
SMILESO=[N+]([O-])c1cc(S(=O)(=O)CCC[NH+]2CCOCC2)ccc1F.[Cl-]
InChIInChI=1S/C13H17FN2O5S.ClH/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;1H
InChIKeyHFKAMDQCCYZDPM-UHFFFAOYSA-N
XLogP-3.18
TPSA90.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.81
LogP ≤ 5-3.18
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 chloride?
The IUPAC name of 4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholin-4-ium chloride (CID 2898331) is 4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholin-4-ium chloride.
What is the SMILES notation for 4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholin-4-ium chloride?
The canonical SMILES for 4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholin-4-ium chloride is O=[N+]([O-])c1cc(S(=O)(=O)CCC[NH+]2CCOCC2)ccc1F.[Cl-].
What is the InChIKey of 4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholin-4-ium chloride?
The InChIKey is HFKAMDQCCYZDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O5S.ClH/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;1H.
What are the key properties of 4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholin-4-ium chloride?
4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholin-4-ium chloride has a molecular weight of 368.81 g/mol, XLogP of -3.18, 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 chloride is sourced from PubChem (CID 2898331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).