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

C19H17ClF3NO5S — CID 3649598

IUPAC[3-(trifluoromethyl)phenyl]methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1cccc(C(F)(F)F)c1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C19H17ClF3NO5S/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
InChIKeyXVALEUJMCXWGPS-UHFFFAOYSA-N
MW463.86 g/mol
LogP3.74
Rot. Bonds5

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

[3-(trifluoromethyl)phenyl]methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 3649598) has the molecular formula C19H17ClF3NO5S and a molecular weight of 463.86 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID3649598
Molecular FormulaC19H17ClF3NO5S
Molecular Weight463.86 g/mol
Exact Mass463.05
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1cccc(C(F)(F)F)c1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C19H17ClF3NO5S/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
InChIKeyXVALEUJMCXWGPS-UHFFFAOYSA-N
XLogP3.74
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.86
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(trifluoromethyl)phenyl]methyl 2-morpholin-4-yl-5-sulfamoylbenzoate
CID 46815099
(3-morpholin-4-ylsulfonylphenyl)methyl 2-chloro-4-fluorobenzoate
CID 7826009
(4-methoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16578079
2-phenylethyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 1081914
(3-morpholin-4-ylsulfonylphenyl)methyl 4-methylbenzoate
CID 7696448
(3-morpholin-4-ylsulfonylphenyl)methyl 2-methoxybenzoate
CID 7811749
(3-morpholin-4-ylsulfonylphenyl)methyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 24573011
methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 779059
(3-morpholin-4-ylsulfonylphenyl)methyl 2-hydroxy-3-methoxybenzoate
CID 29382847
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 4012581
(3-morpholin-4-ylsulfonylphenyl)methyl 4-(dimethylamino)benzoate
CID 7668490
[3-(trifluoromethyl)phenyl]methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 3574078

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate (CID 3649598) is [3-(trifluoromethyl)phenyl]methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate is O=C(OCc1cccc(C(F)(F)F)c1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is XVALEUJMCXWGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3NO5S/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-chloro-5-morpholin-4-ylsulfonylbenzoate?
[3-(trifluoromethyl)phenyl]methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 463.86 g/mol, XLogP of 3.74, 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-chloro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 3649598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).