sodium 3-hydroxy-2-[(2,3,4-trichlorophenyl)methyl]benzenesulfonate

C13H8Cl3NaO4S — CID 23668191

IUPACsodium 3-hydroxy-2-[(2,3,4-trichlorophenyl)methyl]benzenesulfonate
SMILESO=S(=O)([O-])c1cccc(O)c1Cc1ccc(Cl)c(Cl)c1Cl.[Na+]
InChIInChI=1S/C13H9Cl3O4S.Na/c14-9-5-4-7(12(15)13(9)16)6-8-10(17)2-1-3-11(8)21(18,19)20;/h1-5,17H,6H2,(H,18,19,20);/q;+1/p-1
InChIKeyJXBYLDQMMLRTIB-UHFFFAOYSA-M
MW389.62 g/mol
LogP0.85
Rot. Bonds3

About sodium 3-hydroxy-2-[(2,3,4-trichlorophenyl)methyl]benzenesulfonate

sodium 3-hydroxy-2-[(2,3,4-trichlorophenyl)methyl]benzenesulfonate (PubChem CID 23668191) has the molecular formula C13H8Cl3NaO4S and a molecular weight of 389.62 g/mol. Its IUPAC name is sodium 3-hydroxy-2-[(2,3,4-trichlorophenyl)methyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 3-hydroxy-2-[(2,3,4-trichlorophenyl)methyl]benzenesulfonate
PubChem CID23668191
Molecular FormulaC13H8Cl3NaO4S
Molecular Weight389.62 g/mol
Exact Mass387.91
IUPAC Namesodium 3-hydroxy-2-[(2,3,4-trichlorophenyl)methyl]benzenesulfonate
SMILESO=S(=O)([O-])c1cccc(O)c1Cc1ccc(Cl)c(Cl)c1Cl.[Na+]
InChIInChI=1S/C13H9Cl3O4S.Na/c14-9-5-4-7(12(15)13(9)16)6-8-10(17)2-1-3-11(8)21(18,19)20;/h1-5,17H,6H2,(H,18,19,20);/q;+1/p-1
InChIKeyJXBYLDQMMLRTIB-UHFFFAOYSA-M
XLogP0.85
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.62
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-[(2,3,4-trichlorophenyl)methyl]benzenesulfonic acid
CID 20836215
calcium bis(2,3-dichlorobenzenesulfonate)
CID 141357351
sodium 3-hydroxy-2-methoxybenzenesulfonate
CID 88685653
sodium;formaldehyde;2-hydroxybenzenesulfonate
CID 87657944
sodium 8-hydroxynaphthalene-1-sulfonate
CID 23672328
sodium 8-chloronaphthalene-1-sulfonate
CID 23667431
2-(2-chloro-3-sulfamoylphenyl)acetamide
CID 169224386
2-chlorobenzenesulfonate;rubidium(1+)
CID 139842295
2-[[2-sulfonato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonate
CID 158343158
sodium 4-chloronaphthalene-1-sulfonate
CID 23667684
sodium 2,6-dichlorobenzenesulfonate
CID 21354545
methyl 2-(2,3-dichloro-6-hydroxyphenyl)acetate
CID 130864862

Frequently Asked Questions

What is the IUPAC name of sodium 3-hydroxy-2-[(2,3,4-trichlorophenyl)methyl]benzenesulfonate?
The IUPAC name of sodium 3-hydroxy-2-[(2,3,4-trichlorophenyl)methyl]benzenesulfonate (CID 23668191) is sodium 3-hydroxy-2-[(2,3,4-trichlorophenyl)methyl]benzenesulfonate.
What is the SMILES notation for sodium 3-hydroxy-2-[(2,3,4-trichlorophenyl)methyl]benzenesulfonate?
The canonical SMILES for sodium 3-hydroxy-2-[(2,3,4-trichlorophenyl)methyl]benzenesulfonate is O=S(=O)([O-])c1cccc(O)c1Cc1ccc(Cl)c(Cl)c1Cl.[Na+].
What is the InChIKey of sodium 3-hydroxy-2-[(2,3,4-trichlorophenyl)methyl]benzenesulfonate?
The InChIKey is JXBYLDQMMLRTIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9Cl3O4S.Na/c14-9-5-4-7(12(15)13(9)16)6-8-10(17)2-1-3-11(8)21(18,19)20;/h1-5,17H,6H2,(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 3-hydroxy-2-[(2,3,4-trichlorophenyl)methyl]benzenesulfonate?
sodium 3-hydroxy-2-[(2,3,4-trichlorophenyl)methyl]benzenesulfonate has a molecular weight of 389.62 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-hydroxy-2-[(2,3,4-trichlorophenyl)methyl]benzenesulfonate is sourced from PubChem (CID 23668191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).