4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]benzoic acid

C14H12O6S2 — CID 141266304

IUPAC4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]benzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)SC(c2ccc(C(=O)O)cc2)S1
InChIInChI=1S/C14H12O6S2/c1-19-12(17)9-10(13(18)20-2)22-14(21-9)8-5-3-7(4-6-8)11(15)16/h3-6,14H,1-2H3,(H,15,16)
InChIKeyMZXIEHHUANGHHT-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.42
Rot. Bonds4

About 4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]benzoic acid

4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]benzoic acid (PubChem CID 141266304) has the molecular formula C14H12O6S2 and a molecular weight of 340.38 g/mol. Its IUPAC name is 4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]benzoic acid
PubChem CID141266304
Molecular FormulaC14H12O6S2
Molecular Weight340.38 g/mol
Exact Mass340.01
IUPAC Name4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]benzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)SC(c2ccc(C(=O)O)cc2)S1
InChIInChI=1S/C14H12O6S2/c1-19-12(17)9-10(13(18)20-2)22-14(21-9)8-5-3-7(4-6-8)11(15)16/h3-6,14H,1-2H3,(H,15,16)
InChIKeyMZXIEHHUANGHHT-UHFFFAOYSA-N
XLogP2.42
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]benzoic 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

dimethyl 2-(4-methylphenyl)-1,3-dithiole-4,5-dicarboxylate
CID 141375602
4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
CID 170457455
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
CID 67391169
CID 67391169
4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid
CID 19176749
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069
4-hydroxybenzoic acid;methyl 4-hydroxybenzoate
CID 67377011
4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 130452470
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
silver;terephthalic acid;zinc
CID 88512761
terephthalic acid
CID 160582437
4-(methoxyamino)benzoic acid
CID 58668568

Frequently Asked Questions

What is the IUPAC name of 4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]benzoic acid?
The IUPAC name of 4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]benzoic acid (CID 141266304) is 4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]benzoic acid.
What is the SMILES notation for 4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]benzoic acid?
The canonical SMILES for 4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]benzoic acid is COC(=O)C1=C(C(=O)OC)SC(c2ccc(C(=O)O)cc2)S1.
What is the InChIKey of 4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]benzoic acid?
The InChIKey is MZXIEHHUANGHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O6S2/c1-19-12(17)9-10(13(18)20-2)22-14(21-9)8-5-3-7(4-6-8)11(15)16/h3-6,14H,1-2H3,(H,15,16).
What are the key properties of 4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]benzoic acid?
4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]benzoic acid has a molecular weight of 340.38 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]benzoic acid is sourced from PubChem (CID 141266304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).