ethyl 3-(2,4-difluorophenyl)sulfanyl-4-nitrobenzoate

C15H11F2NO4S — CID 10359815

IUPACethyl 3-(2,4-difluorophenyl)sulfanyl-4-nitrobenzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])c(Sc2ccc(F)cc2F)c1
InChIInChI=1S/C15H11F2NO4S/c1-2-22-15(19)9-3-5-12(18(20)21)14(7-9)23-13-6-4-10(16)8-11(13)17/h3-8H,2H2,1H3
InChIKeyVUMJZCLJQOMULZ-UHFFFAOYSA-N
MW339.32 g/mol
LogP4.20
Rot. Bonds5

About ethyl 3-(2,4-difluorophenyl)sulfanyl-4-nitrobenzoate

ethyl 3-(2,4-difluorophenyl)sulfanyl-4-nitrobenzoate (PubChem CID 10359815) has the molecular formula C15H11F2NO4S and a molecular weight of 339.32 g/mol. Its IUPAC name is ethyl 3-(2,4-difluorophenyl)sulfanyl-4-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-(2,4-difluorophenyl)sulfanyl-4-nitrobenzoate
PubChem CID10359815
Molecular FormulaC15H11F2NO4S
Molecular Weight339.32 g/mol
Exact Mass339.04
IUPAC Nameethyl 3-(2,4-difluorophenyl)sulfanyl-4-nitrobenzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])c(Sc2ccc(F)cc2F)c1
InChIInChI=1S/C15H11F2NO4S/c1-2-22-15(19)9-3-5-12(18(20)21)14(7-9)23-13-6-4-10(16)8-11(13)17/h3-8H,2H2,1H3
InChIKeyVUMJZCLJQOMULZ-UHFFFAOYSA-N
XLogP4.20
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-difluorophenyl)sulfanyl-4-nitrobenzoate?
The IUPAC name of ethyl 3-(2,4-difluorophenyl)sulfanyl-4-nitrobenzoate (CID 10359815) is ethyl 3-(2,4-difluorophenyl)sulfanyl-4-nitrobenzoate.
What is the SMILES notation for ethyl 3-(2,4-difluorophenyl)sulfanyl-4-nitrobenzoate?
The canonical SMILES for ethyl 3-(2,4-difluorophenyl)sulfanyl-4-nitrobenzoate is CCOC(=O)c1ccc([N+](=O)[O-])c(Sc2ccc(F)cc2F)c1.
What is the InChIKey of ethyl 3-(2,4-difluorophenyl)sulfanyl-4-nitrobenzoate?
The InChIKey is VUMJZCLJQOMULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NO4S/c1-2-22-15(19)9-3-5-12(18(20)21)14(7-9)23-13-6-4-10(16)8-11(13)17/h3-8H,2H2,1H3.
What are the key properties of ethyl 3-(2,4-difluorophenyl)sulfanyl-4-nitrobenzoate?
ethyl 3-(2,4-difluorophenyl)sulfanyl-4-nitrobenzoate has a molecular weight of 339.32 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-difluorophenyl)sulfanyl-4-nitrobenzoate is sourced from PubChem (CID 10359815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).