2,3,5,8-tetrachloronaphthalene-1,4,6,7-tetracarboxylic acid

C14H4Cl4O8 — CID 174715214

IUPAC2,3,5,8-tetrachloronaphthalene-1,4,6,7-tetracarboxylic acid
SMILESO=C(O)c1c(C(=O)O)c(Cl)c2c(C(=O)O)c(Cl)c(Cl)c(C(=O)O)c2c1Cl
InChIInChI=1S/C14H4Cl4O8/c15-7-1-2(8(16)6(14(25)26)5(7)13(23)24)4(12(21)22)10(18)9(17)3(1)11(19)20/h(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyBRYMFEHKKKKSRX-UHFFFAOYSA-N
MW441.99 g/mol
LogP4.25
Rot. Bonds4

About 2,3,5,8-tetrachloronaphthalene-1,4,6,7-tetracarboxylic acid

2,3,5,8-tetrachloronaphthalene-1,4,6,7-tetracarboxylic acid (PubChem CID 174715214) has the molecular formula C14H4Cl4O8 and a molecular weight of 441.99 g/mol. Its IUPAC name is 2,3,5,8-tetrachloronaphthalene-1,4,6,7-tetracarboxylic acid.

Molecular Properties

Compound Name2,3,5,8-tetrachloronaphthalene-1,4,6,7-tetracarboxylic acid
PubChem CID174715214
Molecular FormulaC14H4Cl4O8
Molecular Weight441.99 g/mol
Exact Mass439.87
IUPAC Name2,3,5,8-tetrachloronaphthalene-1,4,6,7-tetracarboxylic acid
SMILESO=C(O)c1c(C(=O)O)c(Cl)c2c(C(=O)O)c(Cl)c(Cl)c(C(=O)O)c2c1Cl
InChIInChI=1S/C14H4Cl4O8/c15-7-1-2(8(16)6(14(25)26)5(7)13(23)24)4(12(21)22)10(18)9(17)3(1)11(19)20/h(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyBRYMFEHKKKKSRX-UHFFFAOYSA-N
XLogP4.25
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.99
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

Tetrachlorophthalic acid
CID 12442
3,6-Dichlorobenzene-1,2,4,5-tetracarboxylic acid
CID 787765
2,3,4,5-Tetrachloro-6-(2,3,4,5,6-pentamethylbenzoyl)benzoic acid
CID 2803443
6-Chlorobenzene-1,2,3,4,5-pentacarboxylic acid
CID 14009415
5,6-Dichlorobenzene-1,2,3,4-tetracarboxylic acid
CID 20246866
Perchloro-2-naphthoic acid
CID 10364389
Heptaaqua(3,4,5,6-tetrachlorophthalato-kappaO^1^)erbium(III) 2-carboxy-3,4,5,6-tetrachlorobenzoate-3,4,5,6-tetrachlorophthalic acid-water (1/1/1)
CID 168310190
Calcium hydrogen 3,4,5,6-tetrachlorophthalate
CID 57356751
Strontium hydrogen 3,4,5,6-tetrachlorophthalate (1:2)
CID 71300580
Calcium 2-carboxy-3,4,5,6-tetrachlorobenzoate
CID 164512210
Calcium;3,4,5,6-tetrachlorophthalate;3,4,5,6-tetrachlorophthalic acid
CID 170847231
Strontium;3,4,5,6-tetrachlorophthalate;3,4,5,6-tetrachlorophthalic acid
CID 170847232

Frequently Asked Questions

What is the IUPAC name of 2,3,5,8-tetrachloronaphthalene-1,4,6,7-tetracarboxylic acid?
The IUPAC name of 2,3,5,8-tetrachloronaphthalene-1,4,6,7-tetracarboxylic acid (CID 174715214) is 2,3,5,8-tetrachloronaphthalene-1,4,6,7-tetracarboxylic acid.
What is the SMILES notation for 2,3,5,8-tetrachloronaphthalene-1,4,6,7-tetracarboxylic acid?
The canonical SMILES for 2,3,5,8-tetrachloronaphthalene-1,4,6,7-tetracarboxylic acid is O=C(O)c1c(C(=O)O)c(Cl)c2c(C(=O)O)c(Cl)c(Cl)c(C(=O)O)c2c1Cl.
What is the InChIKey of 2,3,5,8-tetrachloronaphthalene-1,4,6,7-tetracarboxylic acid?
The InChIKey is BRYMFEHKKKKSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4Cl4O8/c15-7-1-2(8(16)6(14(25)26)5(7)13(23)24)4(12(21)22)10(18)9(17)3(1)11(19)20/h(H,19,20)(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 2,3,5,8-tetrachloronaphthalene-1,4,6,7-tetracarboxylic acid?
2,3,5,8-tetrachloronaphthalene-1,4,6,7-tetracarboxylic acid has a molecular weight of 441.99 g/mol, XLogP of 4.25, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,8-tetrachloronaphthalene-1,4,6,7-tetracarboxylic acid is sourced from PubChem (CID 174715214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).