benzyl 2,4-dichlorobenzenesulfonate

C13H10Cl2O3S — CID 139894327

IUPACbenzyl 2,4-dichlorobenzenesulfonate
SMILESO=S(=O)(OCc1ccccc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H10Cl2O3S/c14-11-6-7-13(12(15)8-11)19(16,17)18-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyTUTGZBVVTZBMBT-UHFFFAOYSA-N
MW317.19 g/mol
LogP3.90
Rot. Bonds4

About benzyl 2,4-dichlorobenzenesulfonate

benzyl 2,4-dichlorobenzenesulfonate (PubChem CID 139894327) has the molecular formula C13H10Cl2O3S and a molecular weight of 317.19 g/mol. Its IUPAC name is benzyl 2,4-dichlorobenzenesulfonate.

Molecular Properties

Compound Namebenzyl 2,4-dichlorobenzenesulfonate
PubChem CID139894327
Molecular FormulaC13H10Cl2O3S
Molecular Weight317.19 g/mol
Exact Mass315.97
IUPAC Namebenzyl 2,4-dichlorobenzenesulfonate
SMILESO=S(=O)(OCc1ccccc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H10Cl2O3S/c14-11-6-7-13(12(15)8-11)19(16,17)18-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyTUTGZBVVTZBMBT-UHFFFAOYSA-N
XLogP3.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 benzyl 2,4-dichlorobenzenesulfonate?
The IUPAC name of benzyl 2,4-dichlorobenzenesulfonate (CID 139894327) is benzyl 2,4-dichlorobenzenesulfonate.
What is the SMILES notation for benzyl 2,4-dichlorobenzenesulfonate?
The canonical SMILES for benzyl 2,4-dichlorobenzenesulfonate is O=S(=O)(OCc1ccccc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of benzyl 2,4-dichlorobenzenesulfonate?
The InChIKey is TUTGZBVVTZBMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2O3S/c14-11-6-7-13(12(15)8-11)19(16,17)18-9-10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of benzyl 2,4-dichlorobenzenesulfonate?
benzyl 2,4-dichlorobenzenesulfonate has a molecular weight of 317.19 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,4-dichlorobenzenesulfonate is sourced from PubChem (CID 139894327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).