2-[4-(4-ethoxycarbonyl-2-iodophenyl)sulfanylphenyl]acetic acid

C17H15IO4S — CID 91879277

IUPAC2-[4-(4-ethoxycarbonyl-2-iodophenyl)sulfanylphenyl]acetic acid
SMILESCCOC(=O)c1ccc(Sc2ccc(CC(=O)O)cc2)c(I)c1
InChIInChI=1S/C17H15IO4S/c1-2-22-17(21)12-5-8-15(14(18)10-12)23-13-6-3-11(4-7-13)9-16(19)20/h3-8,10H,2,9H2,1H3,(H,19,20)
InChIKeyDBNOKBXFNSCWPI-UHFFFAOYSA-N
MW442.27 g/mol
LogP4.25
Rot. Bonds6

About 2-[4-(4-ethoxycarbonyl-2-iodophenyl)sulfanylphenyl]acetic acid

2-[4-(4-ethoxycarbonyl-2-iodophenyl)sulfanylphenyl]acetic acid (PubChem CID 91879277) has the molecular formula C17H15IO4S and a molecular weight of 442.27 g/mol. Its IUPAC name is 2-[4-(4-ethoxycarbonyl-2-iodophenyl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-ethoxycarbonyl-2-iodophenyl)sulfanylphenyl]acetic acid
PubChem CID91879277
Molecular FormulaC17H15IO4S
Molecular Weight442.27 g/mol
Exact Mass441.97
IUPAC Name2-[4-(4-ethoxycarbonyl-2-iodophenyl)sulfanylphenyl]acetic acid
SMILESCCOC(=O)c1ccc(Sc2ccc(CC(=O)O)cc2)c(I)c1
InChIInChI=1S/C17H15IO4S/c1-2-22-17(21)12-5-8-15(14(18)10-12)23-13-6-3-11(4-7-13)9-16(19)20/h3-8,10H,2,9H2,1H3,(H,19,20)
InChIKeyDBNOKBXFNSCWPI-UHFFFAOYSA-N
XLogP4.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.27
LogP ≤ 54.25
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

2-[3-chloro-4-(4-ethoxycarbonylphenyl)sulfanylphenyl]acetic acid
CID 91879286
ethyl 3-amino-4-(4-iodophenyl)sulfanylbenzoate
CID 91878089
ethyl 3-fluoro-4-(4-iodophenyl)sulfanylbenzoate
CID 91878084
5-[4-(carboxymethyl)phenyl]sulfanyl-2-ethoxycarbonylbenzoic acid
CID 91879258
2-[4-(2-iodo-4-nitrophenyl)sulfanylphenyl]acetic acid
CID 66092847
ethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878083
4-[4-(carboxymethyl)-2-ethylphenyl]sulfanylbenzoic acid
CID 91878674
2-[4-(4-cyanophenyl)sulfanyl-3-iodophenyl]acetic acid
CID 91878399
2-[4-(4-ethoxycarbonylphenyl)sulfanyl-2-fluorophenyl]acetic acid
CID 91879296
2-[4-(4-iodo-2-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91877992
2-[4-(4-ethoxycarbonyl-3-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879262
2-[4-(4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879301

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxycarbonyl-2-iodophenyl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-(4-ethoxycarbonyl-2-iodophenyl)sulfanylphenyl]acetic acid (CID 91879277) is 2-[4-(4-ethoxycarbonyl-2-iodophenyl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(4-ethoxycarbonyl-2-iodophenyl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-(4-ethoxycarbonyl-2-iodophenyl)sulfanylphenyl]acetic acid is CCOC(=O)c1ccc(Sc2ccc(CC(=O)O)cc2)c(I)c1.
What is the InChIKey of 2-[4-(4-ethoxycarbonyl-2-iodophenyl)sulfanylphenyl]acetic acid?
The InChIKey is DBNOKBXFNSCWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IO4S/c1-2-22-17(21)12-5-8-15(14(18)10-12)23-13-6-3-11(4-7-13)9-16(19)20/h3-8,10H,2,9H2,1H3,(H,19,20).
What are the key properties of 2-[4-(4-ethoxycarbonyl-2-iodophenyl)sulfanylphenyl]acetic acid?
2-[4-(4-ethoxycarbonyl-2-iodophenyl)sulfanylphenyl]acetic acid has a molecular weight of 442.27 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxycarbonyl-2-iodophenyl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 91879277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).