methyl 4-[(2-amino-4-fluorophenyl)sulfanylmethyl]benzoate

C15H14FNO2S — CID 43304285

IUPACmethyl 4-[(2-amino-4-fluorophenyl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2ccc(F)cc2N)cc1
InChIInChI=1S/C15H14FNO2S/c1-19-15(18)11-4-2-10(3-5-11)9-20-14-7-6-12(16)8-13(14)17/h2-8H,9,17H2,1H3
InChIKeyIQEPHIKRNQGRNC-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.49
Rot. Bonds4

About methyl 4-[(2-amino-4-fluorophenyl)sulfanylmethyl]benzoate

methyl 4-[(2-amino-4-fluorophenyl)sulfanylmethyl]benzoate (PubChem CID 43304285) has the molecular formula C15H14FNO2S and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 4-[(2-amino-4-fluorophenyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-amino-4-fluorophenyl)sulfanylmethyl]benzoate
PubChem CID43304285
Molecular FormulaC15H14FNO2S
Molecular Weight291.35 g/mol
Exact Mass291.07
IUPAC Namemethyl 4-[(2-amino-4-fluorophenyl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2ccc(F)cc2N)cc1
InChIInChI=1S/C15H14FNO2S/c1-19-15(18)11-4-2-10(3-5-11)9-20-14-7-6-12(16)8-13(14)17/h2-8H,9,17H2,1H3
InChIKeyIQEPHIKRNQGRNC-UHFFFAOYSA-N
XLogP3.49
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-amino-4-fluorophenyl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(2-amino-4-fluorophenyl)sulfanylmethyl]benzoate (CID 43304285) is methyl 4-[(2-amino-4-fluorophenyl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(2-amino-4-fluorophenyl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(2-amino-4-fluorophenyl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2ccc(F)cc2N)cc1.
What is the InChIKey of methyl 4-[(2-amino-4-fluorophenyl)sulfanylmethyl]benzoate?
The InChIKey is IQEPHIKRNQGRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO2S/c1-19-15(18)11-4-2-10(3-5-11)9-20-14-7-6-12(16)8-13(14)17/h2-8H,9,17H2,1H3.
What are the key properties of methyl 4-[(2-amino-4-fluorophenyl)sulfanylmethyl]benzoate?
methyl 4-[(2-amino-4-fluorophenyl)sulfanylmethyl]benzoate has a molecular weight of 291.35 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-amino-4-fluorophenyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 43304285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).