(3-hydroxyphenyl) 2,3-dichlorobenzenesulfonate

C12H8Cl2O4S — CID 10870880

IUPAC(3-hydroxyphenyl) 2,3-dichlorobenzenesulfonate
SMILESO=S(=O)(Oc1cccc(O)c1)c1cccc(Cl)c1Cl
InChIInChI=1S/C12H8Cl2O4S/c13-10-5-2-6-11(12(10)14)19(16,17)18-9-4-1-3-8(15)7-9/h1-7,15H
InChIKeyYOCOPIICEPJVAB-UHFFFAOYSA-N
MW319.17 g/mol
LogP3.47
Rot. Bonds3

About (3-hydroxyphenyl) 2,3-dichlorobenzenesulfonate

(3-hydroxyphenyl) 2,3-dichlorobenzenesulfonate (PubChem CID 10870880) has the molecular formula C12H8Cl2O4S and a molecular weight of 319.17 g/mol. Its IUPAC name is (3-hydroxyphenyl) 2,3-dichlorobenzenesulfonate.

Molecular Properties

Compound Name(3-hydroxyphenyl) 2,3-dichlorobenzenesulfonate
PubChem CID10870880
Molecular FormulaC12H8Cl2O4S
Molecular Weight319.17 g/mol
Exact Mass317.95
IUPAC Name(3-hydroxyphenyl) 2,3-dichlorobenzenesulfonate
SMILESO=S(=O)(Oc1cccc(O)c1)c1cccc(Cl)c1Cl
InChIInChI=1S/C12H8Cl2O4S/c13-10-5-2-6-11(12(10)14)19(16,17)18-9-4-1-3-8(15)7-9/h1-7,15H
InChIKeyYOCOPIICEPJVAB-UHFFFAOYSA-N
XLogP3.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxyphenyl) 2,3-dichlorobenzenesulfonate?
The IUPAC name of (3-hydroxyphenyl) 2,3-dichlorobenzenesulfonate (CID 10870880) is (3-hydroxyphenyl) 2,3-dichlorobenzenesulfonate.
What is the SMILES notation for (3-hydroxyphenyl) 2,3-dichlorobenzenesulfonate?
The canonical SMILES for (3-hydroxyphenyl) 2,3-dichlorobenzenesulfonate is O=S(=O)(Oc1cccc(O)c1)c1cccc(Cl)c1Cl.
What is the InChIKey of (3-hydroxyphenyl) 2,3-dichlorobenzenesulfonate?
The InChIKey is YOCOPIICEPJVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2O4S/c13-10-5-2-6-11(12(10)14)19(16,17)18-9-4-1-3-8(15)7-9/h1-7,15H.
What are the key properties of (3-hydroxyphenyl) 2,3-dichlorobenzenesulfonate?
(3-hydroxyphenyl) 2,3-dichlorobenzenesulfonate has a molecular weight of 319.17 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyphenyl) 2,3-dichlorobenzenesulfonate is sourced from PubChem (CID 10870880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).