4-chloro-3-iodobenzoic acid;methyl 4-chloro-3-iodobenzoate;sulfuric acid

C15H12Cl2I2O8S — CID 158054837

IUPAC4-chloro-3-iodobenzoic acid;methyl 4-chloro-3-iodobenzoate;sulfuric acid
SMILESCOC(=O)c1ccc(Cl)c(I)c1.O=C(O)c1ccc(Cl)c(I)c1.O=S(=O)(O)O
InChIInChI=1S/C8H6ClIO2.C7H4ClIO2.H2O4S/c1-12-8(11)5-2-3-6(9)7(10)4-5;8-5-2-1-4(7(10)11)3-6(5)9;1-5(2,3)4/h2-4H,1H3;1-3H,(H,10,11);(H2,1,2,3,4)
InChIKeyZPUNGKCBPKNOOT-UHFFFAOYSA-N
MW677.03 g/mol
LogP4.72
Rot. Bonds2

About 4-chloro-3-iodobenzoic acid;methyl 4-chloro-3-iodobenzoate;sulfuric acid

4-chloro-3-iodobenzoic acid;methyl 4-chloro-3-iodobenzoate;sulfuric acid (PubChem CID 158054837) has the molecular formula C15H12Cl2I2O8S and a molecular weight of 677.03 g/mol. Its IUPAC name is 4-chloro-3-iodobenzoic acid;methyl 4-chloro-3-iodobenzoate;sulfuric acid.

Molecular Properties

Compound Name4-chloro-3-iodobenzoic acid;methyl 4-chloro-3-iodobenzoate;sulfuric acid
PubChem CID158054837
Molecular FormulaC15H12Cl2I2O8S
Molecular Weight677.03 g/mol
Exact Mass675.77
IUPAC Name4-chloro-3-iodobenzoic acid;methyl 4-chloro-3-iodobenzoate;sulfuric acid
SMILESCOC(=O)c1ccc(Cl)c(I)c1.O=C(O)c1ccc(Cl)c(I)c1.O=S(=O)(O)O
InChIInChI=1S/C8H6ClIO2.C7H4ClIO2.H2O4S/c1-12-8(11)5-2-3-6(9)7(10)4-5;8-5-2-1-4(7(10)11)3-6(5)9;1-5(2,3)4/h2-4H,1H3;1-3H,(H,10,11);(H2,1,2,3,4)
InChIKeyZPUNGKCBPKNOOT-UHFFFAOYSA-N
XLogP4.72
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.03
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-chloro-5-methoxycarbonylphenyl)benzoic acid
CID 53218456
methyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate
CID 11375867
methyl 4-chloro-3-chlorosulfonylbenzoate
CID 18071846
3-chloro-4-iodobenzoic acid
CID 18953341
4-chloro-3-iodobenzoyl chloride
CID 57349940
4-(2-chloro-5-methoxycarbonylphenyl)-3-methoxybenzoic acid
CID 53228447
methyl 4-chloro-3-hydroxybenzoate
CID 11819787
3-(4-chloro-3-iodobenzoyl)oxy-2,2-difluoropropanoic acid
CID 156523074
2-bromopyridine-4-carboxylic acid;methane;methyl 2-bromopyridine-4-carboxylate;sulfuric acid
CID 162184309
methyl 3-chloro-4-chlorosulfanylbenzoate
CID 142417308
CID 67391169
CID 67391169
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-iodobenzoic acid;methyl 4-chloro-3-iodobenzoate;sulfuric acid?
The IUPAC name of 4-chloro-3-iodobenzoic acid;methyl 4-chloro-3-iodobenzoate;sulfuric acid (CID 158054837) is 4-chloro-3-iodobenzoic acid;methyl 4-chloro-3-iodobenzoate;sulfuric acid.
What is the SMILES notation for 4-chloro-3-iodobenzoic acid;methyl 4-chloro-3-iodobenzoate;sulfuric acid?
The canonical SMILES for 4-chloro-3-iodobenzoic acid;methyl 4-chloro-3-iodobenzoate;sulfuric acid is COC(=O)c1ccc(Cl)c(I)c1.O=C(O)c1ccc(Cl)c(I)c1.O=S(=O)(O)O.
What is the InChIKey of 4-chloro-3-iodobenzoic acid;methyl 4-chloro-3-iodobenzoate;sulfuric acid?
The InChIKey is ZPUNGKCBPKNOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClIO2.C7H4ClIO2.H2O4S/c1-12-8(11)5-2-3-6(9)7(10)4-5;8-5-2-1-4(7(10)11)3-6(5)9;1-5(2,3)4/h2-4H,1H3;1-3H,(H,10,11);(H2,1,2,3,4).
What are the key properties of 4-chloro-3-iodobenzoic acid;methyl 4-chloro-3-iodobenzoate;sulfuric acid?
4-chloro-3-iodobenzoic acid;methyl 4-chloro-3-iodobenzoate;sulfuric acid has a molecular weight of 677.03 g/mol, XLogP of 4.72, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-iodobenzoic acid;methyl 4-chloro-3-iodobenzoate;sulfuric acid is sourced from PubChem (CID 158054837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).