sodium 3,4,6-trichloro-2-[(2,3,5-trichloro-6-oxidophenyl)methyl]phenolate

C13H4Cl6NaO2- — CID 139595602

IUPACsodium 3,4,6-trichloro-2-[(2,3,5-trichloro-6-oxidophenyl)methyl]phenolate
SMILES[Na+].[O-]c1c(Cl)cc(Cl)c(Cl)c1Cc1c([O-])c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C13H6Cl6O2.Na/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21;/h2-3,20-21H,1H2;/q;+1/p-2
InChIKeyJNAQOQQXXBMQKT-UHFFFAOYSA-L
MW427.88 g/mol
LogP2.35
Rot. Bonds2

About sodium 3,4,6-trichloro-2-[(2,3,5-trichloro-6-oxidophenyl)methyl]phenolate

sodium 3,4,6-trichloro-2-[(2,3,5-trichloro-6-oxidophenyl)methyl]phenolate (PubChem CID 139595602) has the molecular formula C13H4Cl6NaO2- and a molecular weight of 427.88 g/mol. Its IUPAC name is sodium 3,4,6-trichloro-2-[(2,3,5-trichloro-6-oxidophenyl)methyl]phenolate.

Molecular Properties

Compound Namesodium 3,4,6-trichloro-2-[(2,3,5-trichloro-6-oxidophenyl)methyl]phenolate
PubChem CID139595602
Molecular FormulaC13H4Cl6NaO2-
Molecular Weight427.88 g/mol
Exact Mass424.82
IUPAC Namesodium 3,4,6-trichloro-2-[(2,3,5-trichloro-6-oxidophenyl)methyl]phenolate
SMILES[Na+].[O-]c1c(Cl)cc(Cl)c(Cl)c1Cc1c([O-])c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C13H6Cl6O2.Na/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21;/h2-3,20-21H,1H2;/q;+1/p-2
InChIKeyJNAQOQQXXBMQKT-UHFFFAOYSA-L
XLogP2.35
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.88
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

potassium;sodium;2,3,5-trichloro-6-[(2,3,5-trichloro-6-oxidophenyl)methyl]phenolate
CID 102058836
[2-[(2-acetyloxy-3,5,6-trichlorophenyl)methyl]-3,4,6-trichlorophenyl] acetate
CID 95559504
trimethyl-[3,4,6-trichloro-2-[(2,3,5-trichloro-6-trimethylsilyloxyphenyl)methyl]phenoxy]silane
CID 91696372
sodium 2,3,4,5-tetrachlorophenolate
CID 23677949
1,2,3,4,5-pentachlorobenzene;sulfane
CID 20531825
1,2,4,5-tetrachloro-3-(trichloromethyl)benzene
CID 14434856
potassium hydroxy-(2,3,5,6-tetrachlorophenyl)borinate
CID 102469583
1,2,3,5-tetrachloro-4-[(2,3,4,6-tetrachlorophenyl)methoxymethyl]benzene
CID 175080432
N-ethyl-N-[[3,4,6-trichloro-2-(diethylaminomethyl)phenyl]methyl]ethanamine
CID 101180694
disodium;3,5-dichloro-4-oxidobenzoate
CID 6454109
aluminum;hydron;tetrakis(2,3,6-trichloro-5-hydroxyphenolate)
CID 173337165
sodium 2,6-dichloro-4-nitrophenolate
CID 12589660

Frequently Asked Questions

What is the IUPAC name of sodium 3,4,6-trichloro-2-[(2,3,5-trichloro-6-oxidophenyl)methyl]phenolate?
The IUPAC name of sodium 3,4,6-trichloro-2-[(2,3,5-trichloro-6-oxidophenyl)methyl]phenolate (CID 139595602) is sodium 3,4,6-trichloro-2-[(2,3,5-trichloro-6-oxidophenyl)methyl]phenolate.
What is the SMILES notation for sodium 3,4,6-trichloro-2-[(2,3,5-trichloro-6-oxidophenyl)methyl]phenolate?
The canonical SMILES for sodium 3,4,6-trichloro-2-[(2,3,5-trichloro-6-oxidophenyl)methyl]phenolate is [Na+].[O-]c1c(Cl)cc(Cl)c(Cl)c1Cc1c([O-])c(Cl)cc(Cl)c1Cl.
What is the InChIKey of sodium 3,4,6-trichloro-2-[(2,3,5-trichloro-6-oxidophenyl)methyl]phenolate?
The InChIKey is JNAQOQQXXBMQKT-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H6Cl6O2.Na/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21;/h2-3,20-21H,1H2;/q;+1/p-2.
What are the key properties of sodium 3,4,6-trichloro-2-[(2,3,5-trichloro-6-oxidophenyl)methyl]phenolate?
sodium 3,4,6-trichloro-2-[(2,3,5-trichloro-6-oxidophenyl)methyl]phenolate has a molecular weight of 427.88 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,4,6-trichloro-2-[(2,3,5-trichloro-6-oxidophenyl)methyl]phenolate is sourced from PubChem (CID 139595602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).