benzyl 3-chlorobenzenesulfonate

C13H11ClO3S — CID 139696142

IUPACbenzyl 3-chlorobenzenesulfonate
SMILESO=S(=O)(OCc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C13H11ClO3S/c14-12-7-4-8-13(9-12)18(15,16)17-10-11-5-2-1-3-6-11/h1-9H,10H2
InChIKeyANXXJTMQHCJYHX-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.25
Rot. Bonds4

About benzyl 3-chlorobenzenesulfonate

benzyl 3-chlorobenzenesulfonate (PubChem CID 139696142) has the molecular formula C13H11ClO3S and a molecular weight of 282.75 g/mol. Its IUPAC name is benzyl 3-chlorobenzenesulfonate.

Molecular Properties

Compound Namebenzyl 3-chlorobenzenesulfonate
PubChem CID139696142
Molecular FormulaC13H11ClO3S
Molecular Weight282.75 g/mol
Exact Mass282.01
IUPAC Namebenzyl 3-chlorobenzenesulfonate
SMILESO=S(=O)(OCc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C13H11ClO3S/c14-12-7-4-8-13(9-12)18(15,16)17-10-11-5-2-1-3-6-11/h1-9H,10H2
InChIKeyANXXJTMQHCJYHX-UHFFFAOYSA-N
XLogP3.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.25
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 3-chlorobenzenesulfonate?
The IUPAC name of benzyl 3-chlorobenzenesulfonate (CID 139696142) is benzyl 3-chlorobenzenesulfonate.
What is the SMILES notation for benzyl 3-chlorobenzenesulfonate?
The canonical SMILES for benzyl 3-chlorobenzenesulfonate is O=S(=O)(OCc1ccccc1)c1cccc(Cl)c1.
What is the InChIKey of benzyl 3-chlorobenzenesulfonate?
The InChIKey is ANXXJTMQHCJYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO3S/c14-12-7-4-8-13(9-12)18(15,16)17-10-11-5-2-1-3-6-11/h1-9H,10H2.
What are the key properties of benzyl 3-chlorobenzenesulfonate?
benzyl 3-chlorobenzenesulfonate has a molecular weight of 282.75 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-chlorobenzenesulfonate is sourced from PubChem (CID 139696142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).