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

C13H13F2NO6S — CID 119358136

IUPAC4-[4-(difluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2ccc(S(=O)(=O)C(F)F)cc2)CCO1
InChIInChI=1S/C13H13F2NO6S/c14-13(15)23(20,21)9-3-1-8(2-4-9)11(17)16-5-6-22-10(7-16)12(18)19/h1-4,10,13H,5-7H2,(H,18,19)
InChIKeyKNIMXCAYTUOQOT-UHFFFAOYSA-N
MW349.31 g/mol
LogP0.61
Rot. Bonds4

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

4-[4-(difluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid (PubChem CID 119358136) has the molecular formula C13H13F2NO6S and a molecular weight of 349.31 g/mol. Its IUPAC name is 4-[4-(difluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(difluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid
PubChem CID119358136
Molecular FormulaC13H13F2NO6S
Molecular Weight349.31 g/mol
Exact Mass349.04
IUPAC Name4-[4-(difluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2ccc(S(=O)(=O)C(F)F)cc2)CCO1
InChIInChI=1S/C13H13F2NO6S/c14-13(15)23(20,21)9-3-1-8(2-4-9)11(17)16-5-6-22-10(7-16)12(18)19/h1-4,10,13H,5-7H2,(H,18,19)
InChIKeyKNIMXCAYTUOQOT-UHFFFAOYSA-N
XLogP0.61
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(trifluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid
CID 126795264
4-(4-piperidin-1-ylsulfonylbenzoyl)morpholine-2-carboxylic acid
CID 119238696
4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholine-2-carboxylic acid
CID 119357981
4-[4-(ethylsulfanylmethyl)benzoyl]morpholine-2-carboxylic acid
CID 119238723
[4-(difluoromethylsulfonyl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 78768168
4-(3-fluoro-4-nitrobenzoyl)morpholine-2-carboxylic acid
CID 62681609
4-[4-fluoro-3-(methanesulfonamido)benzoyl]morpholine-2-carboxylic acid
CID 119239726
4-[3-(difluoromethoxy)-4-methoxybenzoyl]morpholine-2-carboxylic acid
CID 119238801
[1-[4-(difluoromethylsulfonyl)benzoyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 112767085
4-(3-iodo-4-methylbenzoyl)morpholine-2-carboxylic acid
CID 119239111
4-(4-chloro-3-methylbenzoyl)morpholine-2-carboxylic acid
CID 113265061
4-[4-(2-oxopiperidin-1-yl)benzoyl]morpholine-2-carboxylic acid
CID 126793187

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[4-(difluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid (CID 119358136) is 4-[4-(difluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[4-(difluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[4-(difluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid is O=C(O)C1CN(C(=O)c2ccc(S(=O)(=O)C(F)F)cc2)CCO1.
What is the InChIKey of 4-[4-(difluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid?
The InChIKey is KNIMXCAYTUOQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO6S/c14-13(15)23(20,21)9-3-1-8(2-4-9)11(17)16-5-6-22-10(7-16)12(18)19/h1-4,10,13H,5-7H2,(H,18,19).
What are the key properties of 4-[4-(difluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid?
4-[4-(difluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid has a molecular weight of 349.31 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 119358136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).