ethyl 4-amino-3-(2,5-difluorophenyl)sulfanylbenzoate

C15H13F2NO2S — CID 82779803

IUPACethyl 4-amino-3-(2,5-difluorophenyl)sulfanylbenzoate
SMILESCCOC(=O)c1ccc(N)c(Sc2cc(F)ccc2F)c1
InChIInChI=1S/C15H13F2NO2S/c1-2-20-15(19)9-3-6-12(18)14(7-9)21-13-8-10(16)4-5-11(13)17/h3-8H,2,18H2,1H3
InChIKeyGFZNFGQMKRAYTE-UHFFFAOYSA-N
MW309.34 g/mol
LogP3.87
Rot. Bonds4

About ethyl 4-amino-3-(2,5-difluorophenyl)sulfanylbenzoate

ethyl 4-amino-3-(2,5-difluorophenyl)sulfanylbenzoate (PubChem CID 82779803) has the molecular formula C15H13F2NO2S and a molecular weight of 309.34 g/mol. Its IUPAC name is ethyl 4-amino-3-(2,5-difluorophenyl)sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-(2,5-difluorophenyl)sulfanylbenzoate
PubChem CID82779803
Molecular FormulaC15H13F2NO2S
Molecular Weight309.34 g/mol
Exact Mass309.06
IUPAC Nameethyl 4-amino-3-(2,5-difluorophenyl)sulfanylbenzoate
SMILESCCOC(=O)c1ccc(N)c(Sc2cc(F)ccc2F)c1
InChIInChI=1S/C15H13F2NO2S/c1-2-20-15(19)9-3-6-12(18)14(7-9)21-13-8-10(16)4-5-11(13)17/h3-8H,2,18H2,1H3
InChIKeyGFZNFGQMKRAYTE-UHFFFAOYSA-N
XLogP3.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.87
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

4-amino-3-(2,5-difluorophenyl)sulfanyl-N-methylbenzamide
CID 63357200
ethyl 4-amino-3-pyrimidin-2-ylsulfanylbenzoate
CID 82795923
ethyl 4-amino-3-(2,5-difluoroanilino)benzoate
CID 82776005
ethyl 4-amino-3-(3-methylbutan-2-ylsulfanyl)benzoate
CID 107752951
ethyl 4-amino-3-pyridin-2-ylsulfanylbenzoate
CID 82795766
ethyl 2-(2-amino-5-fluorophenyl)sulfanyl-2-fluoroacetate
CID 79367155
ethyl 4-amino-3-(1-methyltetrazol-5-yl)sulfanylbenzoate
CID 82795987
ethyl 4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoate
CID 106924165
ethyl 2-(2,5-difluorophenyl)sulfanyl-1,3-oxazole-4-carboxylate
CID 113377396
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 4-amino-3-(2,2-difluoroethoxy)benzoate
CID 82796062
2-(2,5-difluorophenyl)sulfanyl-5-fluoro-4-methylaniline
CID 103591356

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(2,5-difluorophenyl)sulfanylbenzoate?
The IUPAC name of ethyl 4-amino-3-(2,5-difluorophenyl)sulfanylbenzoate (CID 82779803) is ethyl 4-amino-3-(2,5-difluorophenyl)sulfanylbenzoate.
What is the SMILES notation for ethyl 4-amino-3-(2,5-difluorophenyl)sulfanylbenzoate?
The canonical SMILES for ethyl 4-amino-3-(2,5-difluorophenyl)sulfanylbenzoate is CCOC(=O)c1ccc(N)c(Sc2cc(F)ccc2F)c1.
What is the InChIKey of ethyl 4-amino-3-(2,5-difluorophenyl)sulfanylbenzoate?
The InChIKey is GFZNFGQMKRAYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO2S/c1-2-20-15(19)9-3-6-12(18)14(7-9)21-13-8-10(16)4-5-11(13)17/h3-8H,2,18H2,1H3.
What are the key properties of ethyl 4-amino-3-(2,5-difluorophenyl)sulfanylbenzoate?
ethyl 4-amino-3-(2,5-difluorophenyl)sulfanylbenzoate has a molecular weight of 309.34 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(2,5-difluorophenyl)sulfanylbenzoate is sourced from PubChem (CID 82779803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).