2,3,5,6-tetrachloro-4-methoxycarbonylbenzoic acid

C9H4Cl4O4 — CID 13455

IUPAC2,3,5,6-tetrachloro-4-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1c(Cl)c(Cl)c(C(=O)O)c(Cl)c1Cl
InChIInChI=1S/C9H4Cl4O4/c1-17-9(16)3-6(12)4(10)2(8(14)15)5(11)7(3)13/h1H3,(H,14,15)
InChIKeySXINVWXSZUQKSW-UHFFFAOYSA-N
MW317.94 g/mol
LogP3.79
Rot. Bonds2

About 2,3,5,6-tetrachloro-4-methoxycarbonylbenzoic acid

2,3,5,6-tetrachloro-4-methoxycarbonylbenzoic acid (PubChem CID 13455) has the molecular formula C9H4Cl4O4 and a molecular weight of 317.94 g/mol. Its IUPAC name is 2,3,5,6-tetrachloro-4-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name2,3,5,6-tetrachloro-4-methoxycarbonylbenzoic acid
PubChem CID13455
Molecular FormulaC9H4Cl4O4
Molecular Weight317.94 g/mol
Exact Mass315.89
IUPAC Name2,3,5,6-tetrachloro-4-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1c(Cl)c(Cl)c(C(=O)O)c(Cl)c1Cl
InChIInChI=1S/C9H4Cl4O4/c1-17-9(16)3-6(12)4(10)2(8(14)15)5(11)7(3)13/h1H3,(H,14,15)
InChIKeySXINVWXSZUQKSW-UHFFFAOYSA-N
XLogP3.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.94
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Dacthal
CID 2943
Chlorthal
CID 16493
Pentachlorobenzoic acid
CID 13896
Glenbar
CID 19583
Dimethyl 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate
CID 251065
Isopropyl tetrachlorophthalate
CID 4622697
1-Methyl 2,6-dichloro-1,4-benzenedicarboxylate
CID 18673016
1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrachloro-, 1-butyl ester
CID 90430
Methyl 2,3,5,6-tetrachlorobenzoate
CID 286730
2,3,4,5-Tetrachloro-6-methoxycarbonylbenzoic acid
CID 245034
Methyl 2,3,6-trichlorobenzoate
CID 610661
Benzenedicarboxylic acid, tetrachloro-, monoethyl ester
CID 184217

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrachloro-4-methoxycarbonylbenzoic acid?
The IUPAC name of 2,3,5,6-tetrachloro-4-methoxycarbonylbenzoic acid (CID 13455) is 2,3,5,6-tetrachloro-4-methoxycarbonylbenzoic acid.
What is the SMILES notation for 2,3,5,6-tetrachloro-4-methoxycarbonylbenzoic acid?
The canonical SMILES for 2,3,5,6-tetrachloro-4-methoxycarbonylbenzoic acid is COC(=O)c1c(Cl)c(Cl)c(C(=O)O)c(Cl)c1Cl.
What is the InChIKey of 2,3,5,6-tetrachloro-4-methoxycarbonylbenzoic acid?
The InChIKey is SXINVWXSZUQKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl4O4/c1-17-9(16)3-6(12)4(10)2(8(14)15)5(11)7(3)13/h1H3,(H,14,15).
What are the key properties of 2,3,5,6-tetrachloro-4-methoxycarbonylbenzoic acid?
2,3,5,6-tetrachloro-4-methoxycarbonylbenzoic acid has a molecular weight of 317.94 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrachloro-4-methoxycarbonylbenzoic acid is sourced from PubChem (CID 13455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).