[3-(benzenesulfonyloxy)-2-methylphenyl] benzenesulfonate

C19H16O6S2 — CID 2066037

IUPAC[3-(benzenesulfonyloxy)-2-methylphenyl] benzenesulfonate
SMILESCc1c(OS(=O)(=O)c2ccccc2)cccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H16O6S2/c1-15-18(24-26(20,21)16-9-4-2-5-10-16)13-8-14-19(15)25-27(22,23)17-11-6-3-7-12-17/h2-14H,1H3
InChIKeyZLTZUHLSWHJSIP-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.53
Rot. Bonds6

About [3-(benzenesulfonyloxy)-2-methylphenyl] benzenesulfonate

[3-(benzenesulfonyloxy)-2-methylphenyl] benzenesulfonate (PubChem CID 2066037) has the molecular formula C19H16O6S2 and a molecular weight of 404.47 g/mol. Its IUPAC name is [3-(benzenesulfonyloxy)-2-methylphenyl] benzenesulfonate.

Molecular Properties

Compound Name[3-(benzenesulfonyloxy)-2-methylphenyl] benzenesulfonate
PubChem CID2066037
Molecular FormulaC19H16O6S2
Molecular Weight404.47 g/mol
Exact Mass404.04
IUPAC Name[3-(benzenesulfonyloxy)-2-methylphenyl] benzenesulfonate
SMILESCc1c(OS(=O)(=O)c2ccccc2)cccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H16O6S2/c1-15-18(24-26(20,21)16-9-4-2-5-10-16)13-8-14-19(15)25-27(22,23)17-11-6-3-7-12-17/h2-14H,1H3
InChIKeyZLTZUHLSWHJSIP-UHFFFAOYSA-N
XLogP3.53
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(benzenesulfonyloxy)-2-methylphenyl] benzenesulfonate?
The IUPAC name of [3-(benzenesulfonyloxy)-2-methylphenyl] benzenesulfonate (CID 2066037) is [3-(benzenesulfonyloxy)-2-methylphenyl] benzenesulfonate.
What is the SMILES notation for [3-(benzenesulfonyloxy)-2-methylphenyl] benzenesulfonate?
The canonical SMILES for [3-(benzenesulfonyloxy)-2-methylphenyl] benzenesulfonate is Cc1c(OS(=O)(=O)c2ccccc2)cccc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [3-(benzenesulfonyloxy)-2-methylphenyl] benzenesulfonate?
The InChIKey is ZLTZUHLSWHJSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O6S2/c1-15-18(24-26(20,21)16-9-4-2-5-10-16)13-8-14-19(15)25-27(22,23)17-11-6-3-7-12-17/h2-14H,1H3.
What are the key properties of [3-(benzenesulfonyloxy)-2-methylphenyl] benzenesulfonate?
[3-(benzenesulfonyloxy)-2-methylphenyl] benzenesulfonate has a molecular weight of 404.47 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyloxy)-2-methylphenyl] benzenesulfonate is sourced from PubChem (CID 2066037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).