methyl 3-hydroxy-4-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoate

C11H10F3NO4S — CID 75392071

IUPACmethyl 3-hydroxy-4-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSC(F)(F)F)c(O)c1
InChIInChI=1S/C11H10F3NO4S/c1-19-10(18)6-2-3-7(8(16)4-6)15-9(17)5-20-11(12,13)14/h2-4,16H,5H2,1H3,(H,15,17)
InChIKeyNNKDUTPBJZNEEI-UHFFFAOYSA-N
MW309.27 g/mol
LogP2.37
Rot. Bonds4

About methyl 3-hydroxy-4-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoate

methyl 3-hydroxy-4-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoate (PubChem CID 75392071) has the molecular formula C11H10F3NO4S and a molecular weight of 309.27 g/mol. Its IUPAC name is methyl 3-hydroxy-4-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoate
PubChem CID75392071
Molecular FormulaC11H10F3NO4S
Molecular Weight309.27 g/mol
Exact Mass309.03
IUPAC Namemethyl 3-hydroxy-4-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSC(F)(F)F)c(O)c1
InChIInChI=1S/C11H10F3NO4S/c1-19-10(18)6-2-3-7(8(16)4-6)15-9(17)5-20-11(12,13)14/h2-4,16H,5H2,1H3,(H,15,17)
InChIKeyNNKDUTPBJZNEEI-UHFFFAOYSA-N
XLogP2.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-[(2-methylsulfanylacetyl)amino]benzoic acid
CID 60826514
methyl 4-[(4-tert-butylbenzoyl)amino]-3-hydroxybenzoate
CID 108744837
methyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-hydroxybenzoate
CID 108744924
methyl 4-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]-3-hydroxybenzoate
CID 108767112
methyl 4-(diethylcarbamoylamino)-3-hydroxybenzoate
CID 108744866
3-hydroxy-4-[(2-methoxyacetyl)amino]benzoic acid
CID 61277367
methyl 4-hydrazinyl-3-hydroxybenzoate
CID 70230568
methyl 3-hydroxy-4-[4-(4-methoxyphenoxy)butanoylamino]benzoate
CID 108767226
methyl 4-(2-bromobutanoylamino)-3-hydroxybenzoate
CID 108744856
methyl 4-[(2-bromobenzoyl)amino]-3-hydroxybenzoate
CID 108767103
methyl 4-formamido-3-hydroxybenzoate
CID 91622889
methyl 3-[(2-chloroacetyl)amino]-4-hydroxybenzoate
CID 66521938

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoate?
The IUPAC name of methyl 3-hydroxy-4-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoate (CID 75392071) is methyl 3-hydroxy-4-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-hydroxy-4-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoate?
The canonical SMILES for methyl 3-hydroxy-4-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSC(F)(F)F)c(O)c1.
What is the InChIKey of methyl 3-hydroxy-4-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoate?
The InChIKey is NNKDUTPBJZNEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO4S/c1-19-10(18)6-2-3-7(8(16)4-6)15-9(17)5-20-11(12,13)14/h2-4,16H,5H2,1H3,(H,15,17).
What are the key properties of methyl 3-hydroxy-4-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoate?
methyl 3-hydroxy-4-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoate has a molecular weight of 309.27 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoate is sourced from PubChem (CID 75392071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).