(3-fluorophenyl) 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate

C19H20FNO5S — CID 8779230

IUPAC(3-fluorophenyl) 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
SMILESC[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Oc3cccc(F)c3)cc2)C[C@H](C)O1
InChIInChI=1S/C19H20FNO5S/c1-13-11-21(12-14(2)25-13)27(23,24)18-8-6-15(7-9-18)19(22)26-17-5-3-4-16(20)10-17/h3-10,13-14H,11-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyJBRNAXKASGZYTK-KBPBESRZSA-N
MW393.44 g/mol
LogP2.84
Rot. Bonds4

About (3-fluorophenyl) 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate

(3-fluorophenyl) 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (PubChem CID 8779230) has the molecular formula C19H20FNO5S and a molecular weight of 393.44 g/mol. Its IUPAC name is (3-fluorophenyl) 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.

Molecular Properties

Compound Name(3-fluorophenyl) 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
PubChem CID8779230
Molecular FormulaC19H20FNO5S
Molecular Weight393.44 g/mol
Exact Mass393.10
IUPAC Name(3-fluorophenyl) 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
SMILESC[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Oc3cccc(F)c3)cc2)C[C@H](C)O1
InChIInChI=1S/C19H20FNO5S/c1-13-11-21(12-14(2)25-13)27(23,24)18-8-6-15(7-9-18)19(22)26-17-5-3-4-16(20)10-17/h3-10,13-14H,11-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyJBRNAXKASGZYTK-KBPBESRZSA-N
XLogP2.84
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-fluorophenyl) 4-morpholin-4-ylsulfonylbenzoate
CID 8779251
(4-methylphenyl) 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764685
(2,6-dimethylphenyl) 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 17451689
(4-chlorophenyl) 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 7900867
1,3-benzodioxol-5-yl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 7913415
(2-chlorophenyl) 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764453
(4-methylphenyl) 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764714
(4-chlorophenyl) 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764523
[(1S)-1-phenylethyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 25471498
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2049567
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42968218
propyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 43008143

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl) 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The IUPAC name of (3-fluorophenyl) 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (CID 8779230) is (3-fluorophenyl) 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.
What is the SMILES notation for (3-fluorophenyl) 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The canonical SMILES for (3-fluorophenyl) 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Oc3cccc(F)c3)cc2)C[C@H](C)O1.
What is the InChIKey of (3-fluorophenyl) 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The InChIKey is JBRNAXKASGZYTK-KBPBESRZSA-N. The full InChI is InChI=1S/C19H20FNO5S/c1-13-11-21(12-14(2)25-13)27(23,24)18-8-6-15(7-9-18)19(22)26-17-5-3-4-16(20)10-17/h3-10,13-14H,11-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (3-fluorophenyl) 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
(3-fluorophenyl) 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate has a molecular weight of 393.44 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is sourced from PubChem (CID 8779230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).