methyl 4-(trifluoromethyl)-2-(trifluoromethylsulfanylamino)benzoate

C10H7F6NO2S — CID 142297622

IUPACmethyl 4-(trifluoromethyl)-2-(trifluoromethylsulfanylamino)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)cc1NSC(F)(F)F
InChIInChI=1S/C10H7F6NO2S/c1-19-8(18)6-3-2-5(9(11,12)13)4-7(6)17-20-10(14,15)16/h2-4,17H,1H3
InChIKeyANWYXGWKEDBZIZ-UHFFFAOYSA-N
MW319.23 g/mol
LogP4.07
Rot. Bonds3

About methyl 4-(trifluoromethyl)-2-(trifluoromethylsulfanylamino)benzoate

methyl 4-(trifluoromethyl)-2-(trifluoromethylsulfanylamino)benzoate (PubChem CID 142297622) has the molecular formula C10H7F6NO2S and a molecular weight of 319.23 g/mol. Its IUPAC name is methyl 4-(trifluoromethyl)-2-(trifluoromethylsulfanylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(trifluoromethyl)-2-(trifluoromethylsulfanylamino)benzoate
PubChem CID142297622
Molecular FormulaC10H7F6NO2S
Molecular Weight319.23 g/mol
Exact Mass319.01
IUPAC Namemethyl 4-(trifluoromethyl)-2-(trifluoromethylsulfanylamino)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)cc1NSC(F)(F)F
InChIInChI=1S/C10H7F6NO2S/c1-19-8(18)6-3-2-5(9(11,12)13)4-7(6)17-20-10(14,15)16/h2-4,17H,1H3
InChIKeyANWYXGWKEDBZIZ-UHFFFAOYSA-N
XLogP4.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)benzoate
CID 168636571
methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-(trifluoromethyl)benzoate
CID 169337670
methyl 2-[(2,6-dichlorophenyl)carbamoylamino]-4-(trifluoromethyl)benzoate
CID 10525434
methyl 2-[(4-cyanophenyl)sulfonylamino]-4-(trifluoromethyl)benzoate
CID 151445715
methyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134648235
methyl 2-(4-methoxy-4-oxobutoxy)-4-(trifluoromethyl)benzoate
CID 59845787
methyl 4-chloro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate
CID 2440555
methyl 2-cyanato-4-(trifluoromethyl)benzoate;sulfane
CID 162161621
methyl 2-hydroxy-4-[4-(trifluoromethyl)phenoxy]benzoate
CID 14554238
methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-hydroxybenzoate
CID 86597400
methyl 2-(quinoxalin-5-ylsulfonylamino)-4-(trifluoromethyl)benzoate
CID 67200346

Frequently Asked Questions

What is the IUPAC name of methyl 4-(trifluoromethyl)-2-(trifluoromethylsulfanylamino)benzoate?
The IUPAC name of methyl 4-(trifluoromethyl)-2-(trifluoromethylsulfanylamino)benzoate (CID 142297622) is methyl 4-(trifluoromethyl)-2-(trifluoromethylsulfanylamino)benzoate.
What is the SMILES notation for methyl 4-(trifluoromethyl)-2-(trifluoromethylsulfanylamino)benzoate?
The canonical SMILES for methyl 4-(trifluoromethyl)-2-(trifluoromethylsulfanylamino)benzoate is COC(=O)c1ccc(C(F)(F)F)cc1NSC(F)(F)F.
What is the InChIKey of methyl 4-(trifluoromethyl)-2-(trifluoromethylsulfanylamino)benzoate?
The InChIKey is ANWYXGWKEDBZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F6NO2S/c1-19-8(18)6-3-2-5(9(11,12)13)4-7(6)17-20-10(14,15)16/h2-4,17H,1H3.
What are the key properties of methyl 4-(trifluoromethyl)-2-(trifluoromethylsulfanylamino)benzoate?
methyl 4-(trifluoromethyl)-2-(trifluoromethylsulfanylamino)benzoate has a molecular weight of 319.23 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(trifluoromethyl)-2-(trifluoromethylsulfanylamino)benzoate is sourced from PubChem (CID 142297622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).