ethyl 2-fluoro-4-(4-iodophenyl)sulfanylbenzoate

C15H12FIO2S — CID 91878069

IUPACethyl 2-fluoro-4-(4-iodophenyl)sulfanylbenzoate
SMILESCCOC(=O)c1ccc(Sc2ccc(I)cc2)cc1F
InChIInChI=1S/C15H12FIO2S/c1-2-19-15(18)13-8-7-12(9-14(13)16)20-11-5-3-10(17)4-6-11/h3-9H,2H2,1H3
InChIKeyRTMJKTPOZMBKOP-UHFFFAOYSA-N
MW402.23 g/mol
LogP4.76
Rot. Bonds4

About ethyl 2-fluoro-4-(4-iodophenyl)sulfanylbenzoate

ethyl 2-fluoro-4-(4-iodophenyl)sulfanylbenzoate (PubChem CID 91878069) has the molecular formula C15H12FIO2S and a molecular weight of 402.23 g/mol. Its IUPAC name is ethyl 2-fluoro-4-(4-iodophenyl)sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 2-fluoro-4-(4-iodophenyl)sulfanylbenzoate
PubChem CID91878069
Molecular FormulaC15H12FIO2S
Molecular Weight402.23 g/mol
Exact Mass401.96
IUPAC Nameethyl 2-fluoro-4-(4-iodophenyl)sulfanylbenzoate
SMILESCCOC(=O)c1ccc(Sc2ccc(I)cc2)cc1F
InChIInChI=1S/C15H12FIO2S/c1-2-19-15(18)13-8-7-12(9-14(13)16)20-11-5-3-10(17)4-6-11/h3-9H,2H2,1H3
InChIKeyRTMJKTPOZMBKOP-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

4-(4-ethoxycarbonyl-3-fluorophenyl)sulfanylbenzoic acid
CID 91878772
ethyl 4-(4-iodophenyl)sulfanyl-2-(trifluoromethyl)benzoate
CID 91878079
ethyl 3-fluoro-4-(4-iodophenyl)sulfanylbenzoate
CID 91878084
ethyl 2-amino-5-(3,4-difluorophenyl)sulfanylbenzoate
CID 63423696
ethyl 5-(4-ethylphenyl)sulfanyl-2-iodobenzoate
CID 91878180
diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate
CID 91877564
ethyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate
CID 91877185
ethyl 2-bromo-4-(4-bromophenyl)sulfanylbenzoate
CID 91877556
2-[4-(4-ethoxycarbonylphenyl)sulfanyl-2-fluorophenyl]acetic acid
CID 91879296
4-(3-cyano-4-ethoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878776
ethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate
CID 159041739
ethyl 2-bromo-4-(4-methoxyphenyl)sulfanylbenzoate
CID 91879101

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-4-(4-iodophenyl)sulfanylbenzoate?
The IUPAC name of ethyl 2-fluoro-4-(4-iodophenyl)sulfanylbenzoate (CID 91878069) is ethyl 2-fluoro-4-(4-iodophenyl)sulfanylbenzoate.
What is the SMILES notation for ethyl 2-fluoro-4-(4-iodophenyl)sulfanylbenzoate?
The canonical SMILES for ethyl 2-fluoro-4-(4-iodophenyl)sulfanylbenzoate is CCOC(=O)c1ccc(Sc2ccc(I)cc2)cc1F.
What is the InChIKey of ethyl 2-fluoro-4-(4-iodophenyl)sulfanylbenzoate?
The InChIKey is RTMJKTPOZMBKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FIO2S/c1-2-19-15(18)13-8-7-12(9-14(13)16)20-11-5-3-10(17)4-6-11/h3-9H,2H2,1H3.
What are the key properties of ethyl 2-fluoro-4-(4-iodophenyl)sulfanylbenzoate?
ethyl 2-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 2-fluoro-4-(4-iodophenyl)sulfanylbenzoate is sourced from PubChem (CID 91878069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).