2-[4-(4-iodo-2-methoxyphenyl)sulfanylphenyl]acetic acid

C15H13IO3S — CID 91877992

IUPAC2-[4-(4-iodo-2-methoxyphenyl)sulfanylphenyl]acetic acid
SMILESCOc1cc(I)ccc1Sc1ccc(CC(=O)O)cc1
InChIInChI=1S/C15H13IO3S/c1-19-13-9-11(16)4-7-14(13)20-12-5-2-10(3-6-12)8-15(17)18/h2-7,9H,8H2,1H3,(H,17,18)
InChIKeyLXGDQKJPOBRDHC-UHFFFAOYSA-N
MW400.24 g/mol
LogP4.08
Rot. Bonds5

About 2-[4-(4-iodo-2-methoxyphenyl)sulfanylphenyl]acetic acid

2-[4-(4-iodo-2-methoxyphenyl)sulfanylphenyl]acetic acid (PubChem CID 91877992) has the molecular formula C15H13IO3S and a molecular weight of 400.24 g/mol. Its IUPAC name is 2-[4-(4-iodo-2-methoxyphenyl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-iodo-2-methoxyphenyl)sulfanylphenyl]acetic acid
PubChem CID91877992
Molecular FormulaC15H13IO3S
Molecular Weight400.24 g/mol
Exact Mass399.96
IUPAC Name2-[4-(4-iodo-2-methoxyphenyl)sulfanylphenyl]acetic acid
SMILESCOc1cc(I)ccc1Sc1ccc(CC(=O)O)cc1
InChIInChI=1S/C15H13IO3S/c1-19-13-9-11(16)4-7-14(13)20-12-5-2-10(3-6-12)8-15(17)18/h2-7,9H,8H2,1H3,(H,17,18)
InChIKeyLXGDQKJPOBRDHC-UHFFFAOYSA-N
XLogP4.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(carboxymethyl)-2-methoxyphenyl]sulfanylbenzoic acid
CID 91878667
2-[4-(4-cyano-2-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91878415
4-(4-iodo-2-methoxyphenyl)sulfanylphenol
CID 91879560
4-ethyl-1-(4-iodophenyl)sulfanyl-2-methoxybenzene
CID 91878147
4-(4-iodo-2-methoxyphenyl)sulfanylaniline
CID 91879956
2-[5-(4-iodophenyl)sulfanyl-2-methoxyphenyl]acetic acid
CID 91877906
2-[4-(2-ethyl-4-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91878983
2-[4-(4-hydroxy-3-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879791
2-[4-(4-ethoxycarbonyl-2-iodophenyl)sulfanylphenyl]acetic acid
CID 91879277
2-(3-iodo-4-methoxyphenyl)acetic acid
CID 13353983
2-[4-(4-ethoxycarbonyl-3-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879262
2-[4-(2-iodo-4-nitrophenyl)sulfanylphenyl]acetic acid
CID 66092847

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-iodo-2-methoxyphenyl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-(4-iodo-2-methoxyphenyl)sulfanylphenyl]acetic acid (CID 91877992) is 2-[4-(4-iodo-2-methoxyphenyl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(4-iodo-2-methoxyphenyl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-(4-iodo-2-methoxyphenyl)sulfanylphenyl]acetic acid is COc1cc(I)ccc1Sc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(4-iodo-2-methoxyphenyl)sulfanylphenyl]acetic acid?
The InChIKey is LXGDQKJPOBRDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IO3S/c1-19-13-9-11(16)4-7-14(13)20-12-5-2-10(3-6-12)8-15(17)18/h2-7,9H,8H2,1H3,(H,17,18).
What are the key properties of 2-[4-(4-iodo-2-methoxyphenyl)sulfanylphenyl]acetic acid?
2-[4-(4-iodo-2-methoxyphenyl)sulfanylphenyl]acetic acid has a molecular weight of 400.24 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-iodo-2-methoxyphenyl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 91877992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).