2-hydroxy-3-[(2,3,4-trichlorophenyl)methyl]benzenesulfonic acid

C13H9Cl3O4S — CID 20836215

IUPAC2-hydroxy-3-[(2,3,4-trichlorophenyl)methyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(Cc2ccc(Cl)c(Cl)c2Cl)c1O
InChIInChI=1S/C13H9Cl3O4S/c14-9-5-4-7(11(15)12(9)16)6-8-2-1-3-10(13(8)17)21(18,19)20/h1-5,17H,6H2,(H,18,19,20)
InChIKeyCZFXIMPMCADUDW-UHFFFAOYSA-N
MW367.64 g/mol
LogP4.19
Rot. Bonds3

About 2-hydroxy-3-[(2,3,4-trichlorophenyl)methyl]benzenesulfonic acid

2-hydroxy-3-[(2,3,4-trichlorophenyl)methyl]benzenesulfonic acid (PubChem CID 20836215) has the molecular formula C13H9Cl3O4S and a molecular weight of 367.64 g/mol. Its IUPAC name is 2-hydroxy-3-[(2,3,4-trichlorophenyl)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-hydroxy-3-[(2,3,4-trichlorophenyl)methyl]benzenesulfonic acid
PubChem CID20836215
Molecular FormulaC13H9Cl3O4S
Molecular Weight367.64 g/mol
Exact Mass365.93
IUPAC Name2-hydroxy-3-[(2,3,4-trichlorophenyl)methyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(Cc2ccc(Cl)c(Cl)c2Cl)c1O
InChIInChI=1S/C13H9Cl3O4S/c14-9-5-4-7(11(15)12(9)16)6-8-2-1-3-10(13(8)17)21(18,19)20/h1-5,17H,6H2,(H,18,19,20)
InChIKeyCZFXIMPMCADUDW-UHFFFAOYSA-N
XLogP4.19
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.64
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-ethyl-2-hydroxybenzenesulfonic acid
CID 19033634
sodium 3-hydroxy-2-[(2,3,4-trichlorophenyl)methyl]benzenesulfonate
CID 23668191
2-hydroxy-3-octadecylbenzenesulfonic acid
CID 20563300
2,3-dichloro-1-[(2,3-dichlorophenyl)methyl]-4-methylbenzene
CID 14252253
disodium bis(2-(2-sulfophenyl)acetate)
CID 141231735
2-chloro-6-[(2-hydroxyphenyl)methyl]phenol
CID 22151945
3-chloro-2-iodobenzenesulfonic acid
CID 151573815
potassium;2-chlorobenzenesulfonic acid;hydride
CID 173108093
3-(aminomethyl)benzene-1,2-disulfonic acid
CID 19016710
lithium 2-hydroxy-3-sulfobenzoate
CID 88649932
2-(2-chloro-3-sulfamoylphenyl)acetamide
CID 169224386
3-ethyl-2-sulfanylbenzenesulfonic acid
CID 87251057

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(2,3,4-trichlorophenyl)methyl]benzenesulfonic acid?
The IUPAC name of 2-hydroxy-3-[(2,3,4-trichlorophenyl)methyl]benzenesulfonic acid (CID 20836215) is 2-hydroxy-3-[(2,3,4-trichlorophenyl)methyl]benzenesulfonic acid.
What is the SMILES notation for 2-hydroxy-3-[(2,3,4-trichlorophenyl)methyl]benzenesulfonic acid?
The canonical SMILES for 2-hydroxy-3-[(2,3,4-trichlorophenyl)methyl]benzenesulfonic acid is O=S(=O)(O)c1cccc(Cc2ccc(Cl)c(Cl)c2Cl)c1O.
What is the InChIKey of 2-hydroxy-3-[(2,3,4-trichlorophenyl)methyl]benzenesulfonic acid?
The InChIKey is CZFXIMPMCADUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3O4S/c14-9-5-4-7(11(15)12(9)16)6-8-2-1-3-10(13(8)17)21(18,19)20/h1-5,17H,6H2,(H,18,19,20).
What are the key properties of 2-hydroxy-3-[(2,3,4-trichlorophenyl)methyl]benzenesulfonic acid?
2-hydroxy-3-[(2,3,4-trichlorophenyl)methyl]benzenesulfonic acid has a molecular weight of 367.64 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(2,3,4-trichlorophenyl)methyl]benzenesulfonic acid is sourced from PubChem (CID 20836215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).