(3,5-dimethylphenyl) benzenesulfonate

C14H14O3S — CID 11242472

IUPAC(3,5-dimethylphenyl) benzenesulfonate
SMILESCc1cc(C)cc(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C14H14O3S/c1-11-8-12(2)10-13(9-11)17-18(15,16)14-6-4-3-5-7-14/h3-10H,1-2H3
InChIKeyWZPVLLGMZGPAHN-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.07
Rot. Bonds3

About (3,5-dimethylphenyl) benzenesulfonate

(3,5-dimethylphenyl) benzenesulfonate (PubChem CID 11242472) has the molecular formula C14H14O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is (3,5-dimethylphenyl) benzenesulfonate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) benzenesulfonate
PubChem CID11242472
Molecular FormulaC14H14O3S
Molecular Weight262.33 g/mol
Exact Mass262.07
IUPAC Name(3,5-dimethylphenyl) benzenesulfonate
SMILESCc1cc(C)cc(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C14H14O3S/c1-11-8-12(2)10-13(9-11)17-18(15,16)14-6-4-3-5-7-14/h3-10H,1-2H3
InChIKeyWZPVLLGMZGPAHN-UHFFFAOYSA-N
XLogP3.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.07
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 (3,5-dimethylphenyl) benzenesulfonate?
The IUPAC name of (3,5-dimethylphenyl) benzenesulfonate (CID 11242472) is (3,5-dimethylphenyl) benzenesulfonate.
What is the SMILES notation for (3,5-dimethylphenyl) benzenesulfonate?
The canonical SMILES for (3,5-dimethylphenyl) benzenesulfonate is Cc1cc(C)cc(OS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of (3,5-dimethylphenyl) benzenesulfonate?
The InChIKey is WZPVLLGMZGPAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3S/c1-11-8-12(2)10-13(9-11)17-18(15,16)14-6-4-3-5-7-14/h3-10H,1-2H3.
What are the key properties of (3,5-dimethylphenyl) benzenesulfonate?
(3,5-dimethylphenyl) benzenesulfonate has a molecular weight of 262.33 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) benzenesulfonate is sourced from PubChem (CID 11242472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).