[2-hydroxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl] propanoate

C19H18F3NO6S — CID 91089960

IUPAC[2-hydroxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl] propanoate
SMILESCCC(=O)Oc1cc(S(=O)(=O)c2ccc(CCNC(=O)C(F)(F)F)cc2)ccc1O
InChIInChI=1S/C19H18F3NO6S/c1-2-17(25)29-16-11-14(7-8-15(16)24)30(27,28)13-5-3-12(4-6-13)9-10-23-18(26)19(20,21)22/h3-8,11,24H,2,9-10H2,1H3,(H,23,26)
InChIKeyWENRSVWMBADOAB-UHFFFAOYSA-N
MW445.42 g/mol
LogP2.76
Rot. Bonds7

About [2-hydroxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl] propanoate

[2-hydroxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl] propanoate (PubChem CID 91089960) has the molecular formula C19H18F3NO6S and a molecular weight of 445.42 g/mol. Its IUPAC name is [2-hydroxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl] propanoate.

Molecular Properties

Compound Name[2-hydroxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl] propanoate
PubChem CID91089960
Molecular FormulaC19H18F3NO6S
Molecular Weight445.42 g/mol
Exact Mass445.08
IUPAC Name[2-hydroxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl] propanoate
SMILESCCC(=O)Oc1cc(S(=O)(=O)c2ccc(CCNC(=O)C(F)(F)F)cc2)ccc1O
InChIInChI=1S/C19H18F3NO6S/c1-2-17(25)29-16-11-14(7-8-15(16)24)30(27,28)13-5-3-12(4-6-13)9-10-23-18(26)19(20,21)22/h3-8,11,24H,2,9-10H2,1H3,(H,23,26)
InChIKeyWENRSVWMBADOAB-UHFFFAOYSA-N
XLogP2.76
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-hydroxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate
CID 86592680
methyl 2-[2-methoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate
CID 86592679
ethyl 2-phenylmethoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylbenzoate
CID 86592648
2,2,2-trifluoro-N-[2-(4-propanoylphenyl)ethyl]acetamide
CID 57296109
N-[2-(4-aminophenyl)ethyl]-2,2,2-trifluoroacetamide;hydrochloride
CID 22906098
2,2,2-trifluoro-N-[2-(4-hydroxy-3-nitrophenyl)ethyl]acetamide
CID 596770
[4-[4-(2-aminoethyl)phenyl]sulfonyl-2-fluorophenyl] butanoate
CID 91594478
2-chloro-2,2-difluoro-N-[2-(4-methylsulfonylphenyl)ethyl]acetamide
CID 91661460
[4-[2-(carbamoylamino)ethyl]-2-propanoyloxyphenyl] propanoate
CID 68919389
2-amino-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-methylpropanamide
CID 67520120
2,2,2-trifluoro-N-[2-(3-methoxy-4-trimethylsilyloxyphenyl)ethyl]acetamide
CID 553439
[2-fluoro-4-[4-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]sulfonylphenyl] butaneperoxoate
CID 90788049

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl] propanoate?
The IUPAC name of [2-hydroxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl] propanoate (CID 91089960) is [2-hydroxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl] propanoate.
What is the SMILES notation for [2-hydroxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl] propanoate?
The canonical SMILES for [2-hydroxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl] propanoate is CCC(=O)Oc1cc(S(=O)(=O)c2ccc(CCNC(=O)C(F)(F)F)cc2)ccc1O.
What is the InChIKey of [2-hydroxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl] propanoate?
The InChIKey is WENRSVWMBADOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO6S/c1-2-17(25)29-16-11-14(7-8-15(16)24)30(27,28)13-5-3-12(4-6-13)9-10-23-18(26)19(20,21)22/h3-8,11,24H,2,9-10H2,1H3,(H,23,26).
What are the key properties of [2-hydroxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl] propanoate?
[2-hydroxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl] propanoate has a molecular weight of 445.42 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl] propanoate is sourced from PubChem (CID 91089960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).