(3-chlorophenyl) 4-methylbenzenesulfonate

C13H11ClO3S — CID 4541974

IUPAC(3-chlorophenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(Cl)c2)cc1
InChIInChI=1S/C13H11ClO3S/c1-10-5-7-13(8-6-10)18(15,16)17-12-4-2-3-11(14)9-12/h2-9H,1H3
InChIKeyBYXAACAHGKCHDW-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.42
Rot. Bonds3

About (3-chlorophenyl) 4-methylbenzenesulfonate

(3-chlorophenyl) 4-methylbenzenesulfonate (PubChem CID 4541974) has the molecular formula C13H11ClO3S and a molecular weight of 282.75 g/mol. Its IUPAC name is (3-chlorophenyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-chlorophenyl) 4-methylbenzenesulfonate
PubChem CID4541974
Molecular FormulaC13H11ClO3S
Molecular Weight282.75 g/mol
Exact Mass282.01
IUPAC Name(3-chlorophenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(Cl)c2)cc1
InChIInChI=1S/C13H11ClO3S/c1-10-5-7-13(8-6-10)18(15,16)17-12-4-2-3-11(14)9-12/h2-9H,1H3
InChIKeyBYXAACAHGKCHDW-UHFFFAOYSA-N
XLogP3.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.42
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 (3-chlorophenyl) 4-methylbenzenesulfonate?
The IUPAC name of (3-chlorophenyl) 4-methylbenzenesulfonate (CID 4541974) is (3-chlorophenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3-chlorophenyl) 4-methylbenzenesulfonate?
The canonical SMILES for (3-chlorophenyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cccc(Cl)c2)cc1.
What is the InChIKey of (3-chlorophenyl) 4-methylbenzenesulfonate?
The InChIKey is BYXAACAHGKCHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO3S/c1-10-5-7-13(8-6-10)18(15,16)17-12-4-2-3-11(14)9-12/h2-9H,1H3.
What are the key properties of (3-chlorophenyl) 4-methylbenzenesulfonate?
(3-chlorophenyl) 4-methylbenzenesulfonate has a molecular weight of 282.75 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 4541974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).