methyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoate

C17H13F6NO5S — CID 167878890

IUPACmethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(CNS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)Cc1ccc(O)c(F)c1
InChIInChI=1S/C17H13F6NO5S/c1-29-17(26)8(4-7-2-3-10(25)9(18)5-7)6-24-30(27,28)16-14(22)12(20)11(19)13(21)15(16)23/h2-3,5,8,24-25H,4,6H2,1H3
InChIKeyXGCFLPLVWVXREY-UHFFFAOYSA-N
MW457.35 g/mol
LogP2.54
Rot. Bonds7

About methyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoate

methyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoate (PubChem CID 167878890) has the molecular formula C17H13F6NO5S and a molecular weight of 457.35 g/mol. Its IUPAC name is methyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoate
PubChem CID167878890
Molecular FormulaC17H13F6NO5S
Molecular Weight457.35 g/mol
Exact Mass457.04
IUPAC Namemethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(CNS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)Cc1ccc(O)c(F)c1
InChIInChI=1S/C17H13F6NO5S/c1-29-17(26)8(4-7-2-3-10(25)9(18)5-7)6-24-30(27,28)16-14(22)12(20)11(19)13(21)15(16)23/h2-3,5,8,24-25H,4,6H2,1H3
InChIKeyXGCFLPLVWVXREY-UHFFFAOYSA-N
XLogP2.54
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(hexa-2,4-dienoylamino)propanoate
CID 126818997
methyl (2S)-2-azido-3-(3-fluoro-4-hydroxyphenyl)propanoate
CID 170206497
diethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]propanedioate
CID 71321162
methyl 2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)propanoate
CID 62121590
methyl 2-amino-3-(4-fluoro-3-hydroxyphenyl)propanoate
CID 77391788
methyl 4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate
CID 135228474
methyl 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-4,4-dimethylpentanoate
CID 87626930
methyl 2-[(4-iodophenyl)methyl]-4-oxopentanoate
CID 58560555
methyl 2-bromo-3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate
CID 103493671
tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 70032049
methyl (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-2-phenylacetate
CID 102431537
2-fluoro-4-[(2-methylsulfonylethylamino)methyl]phenol
CID 107685628

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoate (CID 167878890) is methyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoate is COC(=O)C(CNS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)Cc1ccc(O)c(F)c1.
What is the InChIKey of methyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoate?
The InChIKey is XGCFLPLVWVXREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6NO5S/c1-29-17(26)8(4-7-2-3-10(25)9(18)5-7)6-24-30(27,28)16-14(22)12(20)11(19)13(21)15(16)23/h2-3,5,8,24-25H,4,6H2,1H3.
What are the key properties of methyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoate?
methyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoate has a molecular weight of 457.35 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 167878890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).