bis(3,4,5,6-tetrachlorophthalic acid);hydrate

C16H6Cl8O9 — CID 155487673

IUPACbis(3,4,5,6-tetrachlorophthalic acid);hydrate
SMILESO.O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O.O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/2C8H2Cl4O4.H2O/c2*9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;/h2*(H,13,14)(H,15,16);1H2
InChIKeyQODVBDRDMYDLOT-UHFFFAOYSA-N
MW625.84 g/mol
LogP6.57
Rot. Bonds4

About bis(3,4,5,6-tetrachlorophthalic acid);hydrate

bis(3,4,5,6-tetrachlorophthalic acid);hydrate (PubChem CID 155487673) has the molecular formula C16H6Cl8O9 and a molecular weight of 625.84 g/mol. Its IUPAC name is bis(3,4,5,6-tetrachlorophthalic acid);hydrate.

Molecular Properties

Compound Namebis(3,4,5,6-tetrachlorophthalic acid);hydrate
PubChem CID155487673
Molecular FormulaC16H6Cl8O9
Molecular Weight625.84 g/mol
Exact Mass621.75
IUPAC Namebis(3,4,5,6-tetrachlorophthalic acid);hydrate
SMILESO.O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O.O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/2C8H2Cl4O4.H2O/c2*9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;/h2*(H,13,14)(H,15,16);1H2
InChIKeyQODVBDRDMYDLOT-UHFFFAOYSA-N
XLogP6.57
TPSA180.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.84
LogP ≤ 56.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

bis(3,4,5,6-tetrachlorophthalic acid);zirconium
CID 20995095
3,5,6-trichlorobenzene-1,2,4-tricarboxylic acid
CID 13084164
2,3,5,8-tetrachloronaphthalene-1,4,6,7-tetracarboxylic acid
CID 174715214
2,3,4,5-tetrachloro-6-(2-methylpropanoyl)benzoic acid
CID 88589523
2,3,5,6-tetrachloro-4-fluorobenzoic acid
CID 142663353
4-amino-2,3,5,6-tetrachlorobenzoic acid
CID 71436555
ethane-1,2-diamine;3,4,5,6-tetrabromophthalic acid;3,4,5,6-tetrachlorophthalic acid
CID 88808049
2-[bis(prop-2-enyl)carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 1015545
3,5-dichloro-2,4,6-trimethylbenzoic acid
CID 82645725
calcium 3,4,5,6-tetrachlorophthalate
CID 22119341
2,3,4,5,6-pentachlorobenzenecarbothioic S-acid
CID 3047754
3,4,5,6,7,8-hexachloro-2-methylnaphthalene-1-carboxylic acid
CID 57039695

Frequently Asked Questions

What is the IUPAC name of bis(3,4,5,6-tetrachlorophthalic acid);hydrate?
The IUPAC name of bis(3,4,5,6-tetrachlorophthalic acid);hydrate (CID 155487673) is bis(3,4,5,6-tetrachlorophthalic acid);hydrate.
What is the SMILES notation for bis(3,4,5,6-tetrachlorophthalic acid);hydrate?
The canonical SMILES for bis(3,4,5,6-tetrachlorophthalic acid);hydrate is O.O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O.O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O.
What is the InChIKey of bis(3,4,5,6-tetrachlorophthalic acid);hydrate?
The InChIKey is QODVBDRDMYDLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H2Cl4O4.H2O/c2*9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;/h2*(H,13,14)(H,15,16);1H2.
What are the key properties of bis(3,4,5,6-tetrachlorophthalic acid);hydrate?
bis(3,4,5,6-tetrachlorophthalic acid);hydrate has a molecular weight of 625.84 g/mol, XLogP of 6.57, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,4,5,6-tetrachlorophthalic acid);hydrate is sourced from PubChem (CID 155487673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).