2-[3-(2-chloro-4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]-3-(dimethylamino)prop-2-enoic acid

C19H17ClF3NO5S — CID 69162625

IUPAC2-[3-(2-chloro-4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]-3-(dimethylamino)prop-2-enoic acid
SMILESCN(C)C=C(C(=O)O)c1cc(Oc2ccc(S(C)(=O)=O)cc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C19H17ClF3NO5S/c1-24(2)10-15(18(25)26)11-6-12(19(21,22)23)8-13(7-11)29-17-5-4-14(9-16(17)20)30(3,27)28/h4-10H,1-3H3,(H,25,26)
InChIKeyDBMADTQNPSTHJY-UHFFFAOYSA-N
MW463.86 g/mol
LogP4.54
Rot. Bonds6

About 2-[3-(2-chloro-4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]-3-(dimethylamino)prop-2-enoic acid

2-[3-(2-chloro-4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]-3-(dimethylamino)prop-2-enoic acid (PubChem CID 69162625) has the molecular formula C19H17ClF3NO5S and a molecular weight of 463.86 g/mol. Its IUPAC name is 2-[3-(2-chloro-4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]-3-(dimethylamino)prop-2-enoic acid.

Molecular Properties

Compound Name2-[3-(2-chloro-4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]-3-(dimethylamino)prop-2-enoic acid
PubChem CID69162625
Molecular FormulaC19H17ClF3NO5S
Molecular Weight463.86 g/mol
Exact Mass463.05
IUPAC Name2-[3-(2-chloro-4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]-3-(dimethylamino)prop-2-enoic acid
SMILESCN(C)C=C(C(=O)O)c1cc(Oc2ccc(S(C)(=O)=O)cc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C19H17ClF3NO5S/c1-24(2)10-15(18(25)26)11-6-12(19(21,22)23)8-13(7-11)29-17-5-4-14(9-16(17)20)30(3,27)28/h4-10H,1-3H3,(H,25,26)
InChIKeyDBMADTQNPSTHJY-UHFFFAOYSA-N
XLogP4.54
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.86
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-(trifluoromethyl)phenyl]propanoic acid
CID 11625977
2-[2-[(2-chloro-4-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid
CID 58516131
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid
CID 54400274
(Z)-2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid
CID 70608647
[3-[2-chloro-4-(pyridin-2-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)phenyl] acetate
CID 91383312
2-(2-chloro-4-methylsulfonylphenoxy)-4,5-difluorophenol
CID 68843580
2-[3-chloro-5-(2-chloro-4-methylsulfonylphenoxy)phenyl]-N-propylsulfonylacetamide
CID 59850281
1-[3-chloro-4-(3-methylsulfonylphenoxy)phenyl]ethanone
CID 62907691
2-[4-chloro-2-(2-chloro-4-methylsulfonylphenoxy)-N-methylanilino]acetic acid
CID 11711148
3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfonyl-6-nitrobenzaldehyde
CID 123447828
2-[3-(2-chloro-4-ethylsulfonylphenoxy)-5-hydroxyphenyl]acetic acid
CID 69139589
3-amino-4-(4-methylsulfonylphenoxy)benzoic acid
CID 60987365

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chloro-4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]-3-(dimethylamino)prop-2-enoic acid?
The IUPAC name of 2-[3-(2-chloro-4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]-3-(dimethylamino)prop-2-enoic acid (CID 69162625) is 2-[3-(2-chloro-4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]-3-(dimethylamino)prop-2-enoic acid.
What is the SMILES notation for 2-[3-(2-chloro-4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]-3-(dimethylamino)prop-2-enoic acid?
The canonical SMILES for 2-[3-(2-chloro-4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]-3-(dimethylamino)prop-2-enoic acid is CN(C)C=C(C(=O)O)c1cc(Oc2ccc(S(C)(=O)=O)cc2Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-(2-chloro-4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]-3-(dimethylamino)prop-2-enoic acid?
The InChIKey is DBMADTQNPSTHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3NO5S/c1-24(2)10-15(18(25)26)11-6-12(19(21,22)23)8-13(7-11)29-17-5-4-14(9-16(17)20)30(3,27)28/h4-10H,1-3H3,(H,25,26).
What are the key properties of 2-[3-(2-chloro-4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]-3-(dimethylamino)prop-2-enoic acid?
2-[3-(2-chloro-4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]-3-(dimethylamino)prop-2-enoic acid has a molecular weight of 463.86 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chloro-4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]-3-(dimethylamino)prop-2-enoic acid is sourced from PubChem (CID 69162625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).