ethyl 3-fluoro-4-(4-iodophenyl)sulfanylbenzoate

C15H12FIO2S — CID 91878084

IUPACethyl 3-fluoro-4-(4-iodophenyl)sulfanylbenzoate
SMILESCCOC(=O)c1ccc(Sc2ccc(I)cc2)c(F)c1
InChIInChI=1S/C15H12FIO2S/c1-2-19-15(18)10-3-8-14(13(16)9-10)20-12-6-4-11(17)5-7-12/h3-9H,2H2,1H3
InChIKeyOYZRAIYKWJDVBU-UHFFFAOYSA-N
MW402.23 g/mol
LogP4.76
Rot. Bonds4

About ethyl 3-fluoro-4-(4-iodophenyl)sulfanylbenzoate

ethyl 3-fluoro-4-(4-iodophenyl)sulfanylbenzoate (PubChem CID 91878084) has the molecular formula C15H12FIO2S and a molecular weight of 402.23 g/mol. Its IUPAC name is ethyl 3-fluoro-4-(4-iodophenyl)sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 3-fluoro-4-(4-iodophenyl)sulfanylbenzoate
PubChem CID91878084
Molecular FormulaC15H12FIO2S
Molecular Weight402.23 g/mol
Exact Mass401.96
IUPAC Nameethyl 3-fluoro-4-(4-iodophenyl)sulfanylbenzoate
SMILESCCOC(=O)c1ccc(Sc2ccc(I)cc2)c(F)c1
InChIInChI=1S/C15H12FIO2S/c1-2-19-15(18)10-3-8-14(13(16)9-10)20-12-6-4-11(17)5-7-12/h3-9H,2H2,1H3
InChIKeyOYZRAIYKWJDVBU-UHFFFAOYSA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.23
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-4-(4-iodophenyl)sulfanylbenzoate
CID 91878089
ethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878083
ethyl 2-fluoro-4-(4-iodophenyl)sulfanylbenzoate
CID 91878069
2-[4-(4-ethoxycarbonyl-2-iodophenyl)sulfanylphenyl]acetic acid
CID 91879277
ethyl 4-(4-bromophenyl)sulfanyl-3-(trifluoromethyl)benzoate
CID 91877580
3-fluoro-4-(4-methylphenyl)sulfanylbenzoic acid
CID 63515078
ethyl 6-iodonaphthalene-2-carboxylate
CID 58151998
2-[4-(4-ethoxycarbonylphenyl)sulfanyl-2-fluorophenyl]acetic acid
CID 91879296
ethyl 4-(3-hydroxy-4-iodophenyl)sulfanylbenzoate
CID 91878121
ethyl 2-amino-4-fluoro-5-(4-fluorophenyl)sulfanylbenzoate
CID 63423428
ethyl 4-phenylsulfanylbenzoate
CID 15573904
ethyl 4-(4-hydroxyphenyl)sulfanylbenzoate
CID 91879838

Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-4-(4-iodophenyl)sulfanylbenzoate?
The IUPAC name of ethyl 3-fluoro-4-(4-iodophenyl)sulfanylbenzoate (CID 91878084) is ethyl 3-fluoro-4-(4-iodophenyl)sulfanylbenzoate.
What is the SMILES notation for ethyl 3-fluoro-4-(4-iodophenyl)sulfanylbenzoate?
The canonical SMILES for ethyl 3-fluoro-4-(4-iodophenyl)sulfanylbenzoate is CCOC(=O)c1ccc(Sc2ccc(I)cc2)c(F)c1.
What is the InChIKey of ethyl 3-fluoro-4-(4-iodophenyl)sulfanylbenzoate?
The InChIKey is OYZRAIYKWJDVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FIO2S/c1-2-19-15(18)10-3-8-14(13(16)9-10)20-12-6-4-11(17)5-7-12/h3-9H,2H2,1H3.
What are the key properties of ethyl 3-fluoro-4-(4-iodophenyl)sulfanylbenzoate?
ethyl 3-fluoro-4-(4-iodophenyl)sulfanylbenzoate has a molecular weight of 402.23 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-4-(4-iodophenyl)sulfanylbenzoate is sourced from PubChem (CID 91878084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).