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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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).