3-(5-iododibenzothiophen-5-yl)-4-methoxybenzoic acid

C20H15IO3S — CID 140636026

IUPAC3-(5-iododibenzothiophen-5-yl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S1(I)c2ccccc2-c2ccccc21
InChIInChI=1S/C20H15IO3S/c1-24-16-11-10-13(20(22)23)12-19(16)25(21)17-8-4-2-6-14(17)15-7-3-5-9-18(15)25/h2-12H,1H3,(H,22,23)
InChIKeyDVRRVADAVCYFKN-UHFFFAOYSA-N
MW462.31 g/mol
LogP6.01
Rot. Bonds3

About 3-(5-iododibenzothiophen-5-yl)-4-methoxybenzoic acid

3-(5-iododibenzothiophen-5-yl)-4-methoxybenzoic acid (PubChem CID 140636026) has the molecular formula C20H15IO3S and a molecular weight of 462.31 g/mol. Its IUPAC name is 3-(5-iododibenzothiophen-5-yl)-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-(5-iododibenzothiophen-5-yl)-4-methoxybenzoic acid
PubChem CID140636026
Molecular FormulaC20H15IO3S
Molecular Weight462.31 g/mol
Exact Mass461.98
IUPAC Name3-(5-iododibenzothiophen-5-yl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S1(I)c2ccccc2-c2ccccc21
InChIInChI=1S/C20H15IO3S/c1-24-16-11-10-13(20(22)23)12-19(16)25(21)17-8-4-2-6-14(17)15-7-3-5-9-18(15)25/h2-12H,1H3,(H,22,23)
InChIKeyDVRRVADAVCYFKN-UHFFFAOYSA-N
XLogP6.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.31
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(5-iododibenzothiophen-5-yl)-4-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxy-4-methoxybenzoic acid
CID 12575
3,4-dimethoxybenzoic acid;methanol
CID 144580050
3-hydroxy-4-methoxybenzoic acid;molecular hydrogen
CID 50930804
4-amino-3-(2-methoxyphenyl)benzoic acid
CID 82293590
3-(2-methoxyphenyl)benzoic acid
CID 2759547
4-methoxy-3-(2-nitrophenyl)benzoic acid
CID 82039203
3-borono-4-methoxybenzoic acid
CID 42614541
benzoic acid;4-hydroxy-3-methoxybenzoic acid
CID 159798679
4-(2-methoxyphenoxy)-3-methylbenzoic acid
CID 62120451
biphenylene-2-carboxylic acid;hydrochloride
CID 70419826
4-methoxy-3-(2-phenylsulfanylethoxy)benzoic acid
CID 79227563
4-methoxy-3-(5-phenyl-1H-pyrazol-4-yl)benzoic acid
CID 39222259

Frequently Asked Questions

What is the IUPAC name of 3-(5-iododibenzothiophen-5-yl)-4-methoxybenzoic acid?
The IUPAC name of 3-(5-iododibenzothiophen-5-yl)-4-methoxybenzoic acid (CID 140636026) is 3-(5-iododibenzothiophen-5-yl)-4-methoxybenzoic acid.
What is the SMILES notation for 3-(5-iododibenzothiophen-5-yl)-4-methoxybenzoic acid?
The canonical SMILES for 3-(5-iododibenzothiophen-5-yl)-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1S1(I)c2ccccc2-c2ccccc21.
What is the InChIKey of 3-(5-iododibenzothiophen-5-yl)-4-methoxybenzoic acid?
The InChIKey is DVRRVADAVCYFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15IO3S/c1-24-16-11-10-13(20(22)23)12-19(16)25(21)17-8-4-2-6-14(17)15-7-3-5-9-18(15)25/h2-12H,1H3,(H,22,23).
What are the key properties of 3-(5-iododibenzothiophen-5-yl)-4-methoxybenzoic acid?
3-(5-iododibenzothiophen-5-yl)-4-methoxybenzoic acid has a molecular weight of 462.31 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-iododibenzothiophen-5-yl)-4-methoxybenzoic acid is sourced from PubChem (CID 140636026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).