2-methoxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylmorpholin-2-yl]prop-2-enoic acid

C15H16F3NO7S — CID 66681548

IUPAC2-methoxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylmorpholin-2-yl]prop-2-enoic acid
SMILESCOC(=CC1CN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CCO1)C(=O)O
InChIInChI=1S/C15H16F3NO7S/c1-24-13(14(20)21)8-11-9-19(6-7-25-11)27(22,23)12-4-2-10(3-5-12)26-15(16,17)18/h2-5,8,11H,6-7,9H2,1H3,(H,20,21)
InChIKeyHJMNLBUJLNSNJH-UHFFFAOYSA-N
MW411.35 g/mol
LogP1.59
Rot. Bonds6

About 2-methoxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylmorpholin-2-yl]prop-2-enoic acid

2-methoxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylmorpholin-2-yl]prop-2-enoic acid (PubChem CID 66681548) has the molecular formula C15H16F3NO7S and a molecular weight of 411.35 g/mol. Its IUPAC name is 2-methoxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylmorpholin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-methoxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylmorpholin-2-yl]prop-2-enoic acid
PubChem CID66681548
Molecular FormulaC15H16F3NO7S
Molecular Weight411.35 g/mol
Exact Mass411.06
IUPAC Name2-methoxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylmorpholin-2-yl]prop-2-enoic acid
SMILESCOC(=CC1CN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CCO1)C(=O)O
InChIInChI=1S/C15H16F3NO7S/c1-24-13(14(20)21)8-11-9-19(6-7-25-11)27(22,23)12-4-2-10(3-5-12)26-15(16,17)18/h2-5,8,11H,6-7,9H2,1H3,(H,20,21)
InChIKeyHJMNLBUJLNSNJH-UHFFFAOYSA-N
XLogP1.59
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.35
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]acetamide
CID 26412918
N-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-amine;hydrochloride
CID 120714915
(3S,4R)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 135089574
[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanol
CID 62373102
3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enoic acid
CID 66681921
N-pyrrolidin-1-yl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]acetamide
CID 24958593
ethyl (Z)-3-methoxy-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enoate
CID 140660182
(Z)-1-cyclopropyl-4-methoxy-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one
CID 58065358
4-(2-methylmorpholin-4-yl)sulfonylbenzoic acid
CID 18072868
methyl (2R)-4-(4-methylphenyl)sulfonylmorpholine-2-carboxylate
CID 171059500
5-(4-methoxyphenyl)-3-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 92678496
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 26203941

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylmorpholin-2-yl]prop-2-enoic acid?
The IUPAC name of 2-methoxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylmorpholin-2-yl]prop-2-enoic acid (CID 66681548) is 2-methoxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylmorpholin-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-methoxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylmorpholin-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-methoxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylmorpholin-2-yl]prop-2-enoic acid is COC(=CC1CN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CCO1)C(=O)O.
What is the InChIKey of 2-methoxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylmorpholin-2-yl]prop-2-enoic acid?
The InChIKey is HJMNLBUJLNSNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO7S/c1-24-13(14(20)21)8-11-9-19(6-7-25-11)27(22,23)12-4-2-10(3-5-12)26-15(16,17)18/h2-5,8,11H,6-7,9H2,1H3,(H,20,21).
What are the key properties of 2-methoxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylmorpholin-2-yl]prop-2-enoic acid?
2-methoxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylmorpholin-2-yl]prop-2-enoic acid has a molecular weight of 411.35 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylmorpholin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 66681548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).