[3-(trifluoromethyl)phenyl]methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

C19H17F4NO5S — CID 3562191

IUPAC[3-(trifluoromethyl)phenyl]methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1cccc(C(F)(F)F)c1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIInChI=1S/C19H17F4NO5S/c20-17-5-4-15(30(26,27)24-6-8-28-9-7-24)11-16(17)18(25)29-12-13-2-1-3-14(10-13)19(21,22)23/h1-5,10-11H,6-9,12H2
InChIKeyXVCRUZMDXDXEET-UHFFFAOYSA-N
MW447.41 g/mol
LogP3.22
Rot. Bonds5

About [3-(trifluoromethyl)phenyl]methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

[3-(trifluoromethyl)phenyl]methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 3562191) has the molecular formula C19H17F4NO5S and a molecular weight of 447.41 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID3562191
Molecular FormulaC19H17F4NO5S
Molecular Weight447.41 g/mol
Exact Mass447.08
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1cccc(C(F)(F)F)c1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIInChI=1S/C19H17F4NO5S/c20-17-5-4-15(30(26,27)24-6-8-28-9-7-24)11-16(17)18(25)29-12-13-2-1-3-14(10-13)19(21,22)23/h1-5,10-11H,6-9,12H2
InChIKeyXVCRUZMDXDXEET-UHFFFAOYSA-N
XLogP3.22
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Trifluoromethylphenylacetyl)-4-(3-methoxycarbonyl-5-trifluoromethyl-phenylsulfonyl)piperazine
CID 24945235
3-(Morpholine-4-sulfonyl)-benzoic acid 2-oxo-2-phenyl-ethyl ester
CID 1124162
Phenacyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 1117953
(4-Methoxycarbonylphenyl)methyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2715851
Methyl 2-fluoro-5-[(4-methylpiperidin-1-yl)sulfonyl]benzoate
CID 3238512
(2-Oxocyclohexyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3294241
[2-(2,5-Dimethylphenyl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 3879364
2-(2-Fluorophenoxy)ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 3952581
(3-Morpholin-4-ylsulfonylphenyl)methyl 4-cyanobenzoate
CID 8018752
Phenacyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2346722
4-Fluoro-3-(morpholine-4-sulfonyl)benzoic acid
CID 692716
2-Fluoro-5-(morpholin-4-ylsulfonyl)benzoic acid
CID 773053

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (CID 3562191) is [3-(trifluoromethyl)phenyl]methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is O=C(OCc1cccc(C(F)(F)F)c1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is XVCRUZMDXDXEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4NO5S/c20-17-5-4-15(30(26,27)24-6-8-28-9-7-24)11-16(17)18(25)29-12-13-2-1-3-14(10-13)19(21,22)23/h1-5,10-11H,6-9,12H2.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
[3-(trifluoromethyl)phenyl]methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 447.41 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 3562191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).