4-[4-(trifluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid

C13H12F3NO6S — CID 126795264

IUPAC4-[4-(trifluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2)CCO1
InChIInChI=1S/C13H12F3NO6S/c14-13(15,16)24(21,22)9-3-1-8(2-4-9)11(18)17-5-6-23-10(7-17)12(19)20/h1-4,10H,5-7H2,(H,19,20)
InChIKeyHZDOWWDUKASIEG-UHFFFAOYSA-N
MW367.30 g/mol
LogP0.91
Rot. Bonds3

About 4-[4-(trifluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid

4-[4-(trifluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid (PubChem CID 126795264) has the molecular formula C13H12F3NO6S and a molecular weight of 367.30 g/mol. Its IUPAC name is 4-[4-(trifluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(trifluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid
PubChem CID126795264
Molecular FormulaC13H12F3NO6S
Molecular Weight367.30 g/mol
Exact Mass367.03
IUPAC Name4-[4-(trifluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2)CCO1
InChIInChI=1S/C13H12F3NO6S/c14-13(15,16)24(21,22)9-3-1-8(2-4-9)11(18)17-5-6-23-10(7-17)12(19)20/h1-4,10H,5-7H2,(H,19,20)
InChIKeyHZDOWWDUKASIEG-UHFFFAOYSA-N
XLogP0.91
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.30
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(difluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid
CID 119358136
4-(4-piperidin-1-ylsulfonylbenzoyl)morpholine-2-carboxylic acid
CID 119238696
4-(3-fluoro-4-nitrobenzoyl)morpholine-2-carboxylic acid
CID 62681609
[(3S)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethylsulfonyl)phenyl]methanone
CID 124574517
4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholine-2-carboxylic acid
CID 119357981
(2R)-4-[4-(4-methylpyrazol-1-yl)benzoyl]morpholine-2-carboxylic acid
CID 129415319
4-[4-fluoro-3-(methanesulfonamido)benzoyl]morpholine-2-carboxylic acid
CID 119239726
4-[4-(ethylsulfanylmethyl)benzoyl]morpholine-2-carboxylic acid
CID 119238723
4-(3-iodo-4-methylbenzoyl)morpholine-2-carboxylic acid
CID 119239111
4-(4-chloro-3-methylbenzoyl)morpholine-2-carboxylic acid
CID 113265061
4-[3-(cyclopentylsulfamoyl)benzoyl]morpholine-2-carboxylic acid
CID 119239665
4-[4-(2-oxopiperidin-1-yl)benzoyl]morpholine-2-carboxylic acid
CID 126793187

Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[4-(trifluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid (CID 126795264) is 4-[4-(trifluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[4-(trifluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[4-(trifluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid is O=C(O)C1CN(C(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2)CCO1.
What is the InChIKey of 4-[4-(trifluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid?
The InChIKey is HZDOWWDUKASIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO6S/c14-13(15,16)24(21,22)9-3-1-8(2-4-9)11(18)17-5-6-23-10(7-17)12(19)20/h1-4,10H,5-7H2,(H,19,20).
What are the key properties of 4-[4-(trifluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid?
4-[4-(trifluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid has a molecular weight of 367.30 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 126795264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).