4-[3-chloro-5-(trifluoromethyl)phenyl]sulfonylmorpholine-2-carboxylic acid

C12H11ClF3NO5S — CID 136547114

IUPAC4-[3-chloro-5-(trifluoromethyl)phenyl]sulfonylmorpholine-2-carboxylic acid
SMILESO=C(O)C1CN(S(=O)(=O)c2cc(Cl)cc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C12H11ClF3NO5S/c13-8-3-7(12(14,15)16)4-9(5-8)23(20,21)17-1-2-22-10(6-17)11(18)19/h3-5,10H,1-2,6H2,(H,18,19)
InChIKeyIAPFCDIJCRQKMA-UHFFFAOYSA-N
MW373.74 g/mol
LogP1.83
Rot. Bonds3

About 4-[3-chloro-5-(trifluoromethyl)phenyl]sulfonylmorpholine-2-carboxylic acid

4-[3-chloro-5-(trifluoromethyl)phenyl]sulfonylmorpholine-2-carboxylic acid (PubChem CID 136547114) has the molecular formula C12H11ClF3NO5S and a molecular weight of 373.74 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethyl)phenyl]sulfonylmorpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethyl)phenyl]sulfonylmorpholine-2-carboxylic acid
PubChem CID136547114
Molecular FormulaC12H11ClF3NO5S
Molecular Weight373.74 g/mol
Exact Mass373.00
IUPAC Name4-[3-chloro-5-(trifluoromethyl)phenyl]sulfonylmorpholine-2-carboxylic acid
SMILESO=C(O)C1CN(S(=O)(=O)c2cc(Cl)cc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C12H11ClF3NO5S/c13-8-3-7(12(14,15)16)4-9(5-8)23(20,21)17-1-2-22-10(6-17)11(18)19/h3-5,10H,1-2,6H2,(H,18,19)
InChIKeyIAPFCDIJCRQKMA-UHFFFAOYSA-N
XLogP1.83
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.74
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3,5-dichlorophenyl)sulfonylmorpholin-2-yl]methanamine
CID 114398478
[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone
CID 55344290
3-(azetidin-1-ylsulfonyl)-5-(trifluoromethyl)benzoic acid
CID 70663656
2-[4-(3-chlorophenyl)sulfonylmorpholin-2-yl]acetic acid
CID 66433238
1-[3-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine
CID 120708063
4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]morpholine-2-carboxylic acid
CID 115351310
methyl 4-(3-chloro-4-fluorophenyl)sulfonylmorpholine-2-carboxylate
CID 78926104
methyl 4-(3,5-dimethylphenyl)sulfonylmorpholine-2-carboxylate
CID 115536259
4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylic acid
CID 83067729
(2S)-4-[4-(trifluoromethyl)-2-pyridinyl]morpholine-2-carboxylic acid
CID 97108044
(3S)-1-(3-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 136580982
N-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide
CID 4669272

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(trifluoromethyl)phenyl]sulfonylmorpholine-2-carboxylic acid?
The IUPAC name of 4-[3-chloro-5-(trifluoromethyl)phenyl]sulfonylmorpholine-2-carboxylic acid (CID 136547114) is 4-[3-chloro-5-(trifluoromethyl)phenyl]sulfonylmorpholine-2-carboxylic acid.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethyl)phenyl]sulfonylmorpholine-2-carboxylic acid?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethyl)phenyl]sulfonylmorpholine-2-carboxylic acid is O=C(O)C1CN(S(=O)(=O)c2cc(Cl)cc(C(F)(F)F)c2)CCO1.
What is the InChIKey of 4-[3-chloro-5-(trifluoromethyl)phenyl]sulfonylmorpholine-2-carboxylic acid?
The InChIKey is IAPFCDIJCRQKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO5S/c13-8-3-7(12(14,15)16)4-9(5-8)23(20,21)17-1-2-22-10(6-17)11(18)19/h3-5,10H,1-2,6H2,(H,18,19).
What are the key properties of 4-[3-chloro-5-(trifluoromethyl)phenyl]sulfonylmorpholine-2-carboxylic acid?
4-[3-chloro-5-(trifluoromethyl)phenyl]sulfonylmorpholine-2-carboxylic acid has a molecular weight of 373.74 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(trifluoromethyl)phenyl]sulfonylmorpholine-2-carboxylic acid is sourced from PubChem (CID 136547114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).