methyl 5-amino-2-(2,5-difluorophenyl)sulfanylbenzoate

C14H11F2NO2S — CID 61307218

IUPACmethyl 5-amino-2-(2,5-difluorophenyl)sulfanylbenzoate
SMILESCOC(=O)c1cc(N)ccc1Sc1cc(F)ccc1F
InChIInChI=1S/C14H11F2NO2S/c1-19-14(18)10-7-9(17)3-5-12(10)20-13-6-8(15)2-4-11(13)16/h2-7H,17H2,1H3
InChIKeyQKXWPLWQUNRZIL-UHFFFAOYSA-N
MW295.31 g/mol
LogP3.48
Rot. Bonds3

About methyl 5-amino-2-(2,5-difluorophenyl)sulfanylbenzoate

methyl 5-amino-2-(2,5-difluorophenyl)sulfanylbenzoate (PubChem CID 61307218) has the molecular formula C14H11F2NO2S and a molecular weight of 295.31 g/mol. Its IUPAC name is methyl 5-amino-2-(2,5-difluorophenyl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(2,5-difluorophenyl)sulfanylbenzoate
PubChem CID61307218
Molecular FormulaC14H11F2NO2S
Molecular Weight295.31 g/mol
Exact Mass295.05
IUPAC Namemethyl 5-amino-2-(2,5-difluorophenyl)sulfanylbenzoate
SMILESCOC(=O)c1cc(N)ccc1Sc1cc(F)ccc1F
InChIInChI=1S/C14H11F2NO2S/c1-19-14(18)10-7-9(17)3-5-12(10)20-13-6-8(15)2-4-11(13)16/h2-7H,17H2,1H3
InChIKeyQKXWPLWQUNRZIL-UHFFFAOYSA-N
XLogP3.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3-(2,5-difluorophenyl)sulfanylbenzoate
CID 115547521
methyl 5-amino-2-(3-bromophenyl)sulfanylbenzoate
CID 62805887
methyl 5-amino-2-[(4-chlorophenyl)methylsulfanyl]benzoate
CID 114790832
methyl 5-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate
CID 61382843
methyl 2-(2,4-diaminophenyl)sulfanylbenzoate
CID 5298639
methyl 5-amino-2-(4-fluoro-2-methylanilino)benzoate
CID 61306561
methyl 3-amino-4-(2,4-difluorophenyl)sulfanylbenzoate
CID 61307929
methyl 5-amino-2-(2,3,4-trifluoroanilino)benzoate
CID 61307392
methyl 5-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 63424232
methyl 5-amino-3-chloro-2-(2,5-difluoroanilino)benzoate
CID 107192840
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368
2-amino-6-(2,5-difluorophenyl)sulfanyl-3-fluorobenzoic acid
CID 83206624

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(2,5-difluorophenyl)sulfanylbenzoate?
The IUPAC name of methyl 5-amino-2-(2,5-difluorophenyl)sulfanylbenzoate (CID 61307218) is methyl 5-amino-2-(2,5-difluorophenyl)sulfanylbenzoate.
What is the SMILES notation for methyl 5-amino-2-(2,5-difluorophenyl)sulfanylbenzoate?
The canonical SMILES for methyl 5-amino-2-(2,5-difluorophenyl)sulfanylbenzoate is COC(=O)c1cc(N)ccc1Sc1cc(F)ccc1F.
What is the InChIKey of methyl 5-amino-2-(2,5-difluorophenyl)sulfanylbenzoate?
The InChIKey is QKXWPLWQUNRZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO2S/c1-19-14(18)10-7-9(17)3-5-12(10)20-13-6-8(15)2-4-11(13)16/h2-7H,17H2,1H3.
What are the key properties of methyl 5-amino-2-(2,5-difluorophenyl)sulfanylbenzoate?
methyl 5-amino-2-(2,5-difluorophenyl)sulfanylbenzoate has a molecular weight of 295.31 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(2,5-difluorophenyl)sulfanylbenzoate is sourced from PubChem (CID 61307218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).