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

C15H13IO3S — CID 91878121

IUPACethyl 4-(3-hydroxy-4-iodophenyl)sulfanylbenzoate
SMILESCCOC(=O)c1ccc(Sc2ccc(I)c(O)c2)cc1
InChIInChI=1S/C15H13IO3S/c1-2-19-15(18)10-3-5-11(6-4-10)20-12-7-8-13(16)14(17)9-12/h3-9,17H,2H2,1H3
InChIKeyRQETXIZMQVSOGQ-UHFFFAOYSA-N
MW400.24 g/mol
LogP4.32
Rot. Bonds4

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

ethyl 4-(3-hydroxy-4-iodophenyl)sulfanylbenzoate (PubChem CID 91878121) has the molecular formula C15H13IO3S and a molecular weight of 400.24 g/mol. Its IUPAC name is ethyl 4-(3-hydroxy-4-iodophenyl)sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 4-(3-hydroxy-4-iodophenyl)sulfanylbenzoate
PubChem CID91878121
Molecular FormulaC15H13IO3S
Molecular Weight400.24 g/mol
Exact Mass399.96
IUPAC Nameethyl 4-(3-hydroxy-4-iodophenyl)sulfanylbenzoate
SMILESCCOC(=O)c1ccc(Sc2ccc(I)c(O)c2)cc1
InChIInChI=1S/C15H13IO3S/c1-2-19-15(18)10-3-5-11(6-4-10)20-12-7-8-13(16)14(17)9-12/h3-9,17H,2H2,1H3
InChIKeyRQETXIZMQVSOGQ-UHFFFAOYSA-N
XLogP4.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-hydroxyphenyl)sulfanylbenzoate
CID 91879838
ethyl 4-phenylsulfanylbenzoate
CID 15573904
ethyl 5-(4-ethylphenyl)sulfanyl-2-iodobenzoate
CID 91878180
ethyl 4-hydroxy-3-iodobenzoate
CID 11220038
ethyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate
CID 91877185
ethyl 4-(3-amino-4-methoxyphenyl)sulfanylbenzoate
CID 91879059
2-[4-(4-ethoxycarbonylphenyl)sulfanyl-2-fluorophenyl]acetic acid
CID 91879296
ethyl 3-amino-4-(4-iodophenyl)sulfanylbenzoate
CID 91878089
2-[4-(4-ethoxycarbonyl-2-iodophenyl)sulfanylphenyl]acetic acid
CID 91879277
ethyl 3-fluoro-4-(4-iodophenyl)sulfanylbenzoate
CID 91878084
2-ethoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878765
ethyl 2-fluoro-4-(4-iodophenyl)sulfanylbenzoate
CID 91878069

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-hydroxy-4-iodophenyl)sulfanylbenzoate?
The IUPAC name of ethyl 4-(3-hydroxy-4-iodophenyl)sulfanylbenzoate (CID 91878121) is ethyl 4-(3-hydroxy-4-iodophenyl)sulfanylbenzoate.
What is the SMILES notation for ethyl 4-(3-hydroxy-4-iodophenyl)sulfanylbenzoate?
The canonical SMILES for ethyl 4-(3-hydroxy-4-iodophenyl)sulfanylbenzoate is CCOC(=O)c1ccc(Sc2ccc(I)c(O)c2)cc1.
What is the InChIKey of ethyl 4-(3-hydroxy-4-iodophenyl)sulfanylbenzoate?
The InChIKey is RQETXIZMQVSOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IO3S/c1-2-19-15(18)10-3-5-11(6-4-10)20-12-7-8-13(16)14(17)9-12/h3-9,17H,2H2,1H3.
What are the key properties of ethyl 4-(3-hydroxy-4-iodophenyl)sulfanylbenzoate?
ethyl 4-(3-hydroxy-4-iodophenyl)sulfanylbenzoate has a molecular weight of 400.24 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-hydroxy-4-iodophenyl)sulfanylbenzoate is sourced from PubChem (CID 91878121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).