3,5-dichloro-2-iodylterephthalic acid

C8H3Cl2IO6 — CID 23357553

IUPAC3,5-dichloro-2-iodylterephthalic acid
SMILESO=C(O)c1cc(Cl)c(C(=O)O)c(Cl)c1I(=O)=O
InChIInChI=1S/C8H3Cl2IO6/c9-3-1-2(7(12)13)6(11(16)17)5(10)4(3)8(14)15/h1H,(H,12,13)(H,14,15)
InChIKeyRQGKYJDVJDBOIK-UHFFFAOYSA-N
MW392.92 g/mol
LogP2.76
Rot. Bonds3

About 3,5-dichloro-2-iodylterephthalic acid

3,5-dichloro-2-iodylterephthalic acid (PubChem CID 23357553) has the molecular formula C8H3Cl2IO6 and a molecular weight of 392.92 g/mol. Its IUPAC name is 3,5-dichloro-2-iodylterephthalic acid.

Molecular Properties

Compound Name3,5-dichloro-2-iodylterephthalic acid
PubChem CID23357553
Molecular FormulaC8H3Cl2IO6
Molecular Weight392.92 g/mol
Exact Mass391.84
IUPAC Name3,5-dichloro-2-iodylterephthalic acid
SMILESO=C(O)c1cc(Cl)c(C(=O)O)c(Cl)c1I(=O)=O
InChIInChI=1S/C8H3Cl2IO6/c9-3-1-2(7(12)13)6(11(16)17)5(10)4(3)8(14)15/h1H,(H,12,13)(H,14,15)
InChIKeyRQGKYJDVJDBOIK-UHFFFAOYSA-N
XLogP2.76
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.92
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2,3,5-trichloro-4-hydroxybenzoic acid
CID 23600077
4-bromo-2,6-dichlorobenzene-1,3-dicarboxylic acid
CID 141400007
4,5-dichloro-2-iodosylbenzene-1,3-dicarboxylic acid
CID 23357035
4-carbonochloridoyl-3,5-dichloro-2-methylbenzoic acid
CID 118876298
3,5-diiodo-2-iodylbenzoic acid
CID 23357814
2-iodyl-4,5-diphenylbenzene-1,3-dicarboxylic acid
CID 23357409
5-fluoro-4-iodylbenzene-1,3-dicarboxylic acid
CID 23357280
2,4,5-trichloro-3-fluorobenzoic acid
CID 23173056
1,4-dichloroanthracene-2,3,6,7-tetracarboxylic acid
CID 175774322
2-bromo-5-chloro-4-hydroxybenzoic acid
CID 131397859
5-chloro-2,4-dihydroxy-3-methylbenzoic acid
CID 22169093
sodium;3-chloro-4-hydroxyphthalic acid;hydride
CID 173314092

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-iodylterephthalic acid?
The IUPAC name of 3,5-dichloro-2-iodylterephthalic acid (CID 23357553) is 3,5-dichloro-2-iodylterephthalic acid.
What is the SMILES notation for 3,5-dichloro-2-iodylterephthalic acid?
The canonical SMILES for 3,5-dichloro-2-iodylterephthalic acid is O=C(O)c1cc(Cl)c(C(=O)O)c(Cl)c1I(=O)=O.
What is the InChIKey of 3,5-dichloro-2-iodylterephthalic acid?
The InChIKey is RQGKYJDVJDBOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl2IO6/c9-3-1-2(7(12)13)6(11(16)17)5(10)4(3)8(14)15/h1H,(H,12,13)(H,14,15).
What are the key properties of 3,5-dichloro-2-iodylterephthalic acid?
3,5-dichloro-2-iodylterephthalic acid has a molecular weight of 392.92 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-iodylterephthalic acid is sourced from PubChem (CID 23357553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).