[3-(benzenesulfonyloxy)-2-(benzenesulfonyloxymethyl)-2-methylpropyl] benzenesulfonate

C23H24O9S3 — CID 21103015

IUPAC[3-(benzenesulfonyloxy)-2-(benzenesulfonyloxymethyl)-2-methylpropyl] benzenesulfonate
SMILESCC(COS(=O)(=O)c1ccccc1)(COS(=O)(=O)c1ccccc1)COS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H24O9S3/c1-23(17-30-33(24,25)20-11-5-2-6-12-20,18-31-34(26,27)21-13-7-3-8-14-21)19-32-35(28,29)22-15-9-4-10-16-22/h2-16H,17-19H2,1H3
InChIKeyYJDSMKIRAQDQFV-UHFFFAOYSA-N
MW540.64 g/mol
LogP3.21
Rot. Bonds12

About [3-(benzenesulfonyloxy)-2-(benzenesulfonyloxymethyl)-2-methylpropyl] benzenesulfonate

[3-(benzenesulfonyloxy)-2-(benzenesulfonyloxymethyl)-2-methylpropyl] benzenesulfonate (PubChem CID 21103015) has the molecular formula C23H24O9S3 and a molecular weight of 540.64 g/mol. Its IUPAC name is [3-(benzenesulfonyloxy)-2-(benzenesulfonyloxymethyl)-2-methylpropyl] benzenesulfonate.

Molecular Properties

Compound Name[3-(benzenesulfonyloxy)-2-(benzenesulfonyloxymethyl)-2-methylpropyl] benzenesulfonate
PubChem CID21103015
Molecular FormulaC23H24O9S3
Molecular Weight540.64 g/mol
Exact Mass540.06
IUPAC Name[3-(benzenesulfonyloxy)-2-(benzenesulfonyloxymethyl)-2-methylpropyl] benzenesulfonate
SMILESCC(COS(=O)(=O)c1ccccc1)(COS(=O)(=O)c1ccccc1)COS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H24O9S3/c1-23(17-30-33(24,25)20-11-5-2-6-12-20,18-31-34(26,27)21-13-7-3-8-14-21)19-32-35(28,29)22-15-9-4-10-16-22/h2-16H,17-19H2,1H3
InChIKeyYJDSMKIRAQDQFV-UHFFFAOYSA-N
XLogP3.21
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.64
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(benzenesulfonyloxymethyl)-2-methylpropyl] benzenesulfonate?
The IUPAC name of [3-(benzenesulfonyloxy)-2-(benzenesulfonyloxymethyl)-2-methylpropyl] benzenesulfonate (CID 21103015) is [3-(benzenesulfonyloxy)-2-(benzenesulfonyloxymethyl)-2-methylpropyl] benzenesulfonate.
What is the SMILES notation for [3-(benzenesulfonyloxy)-2-(benzenesulfonyloxymethyl)-2-methylpropyl] benzenesulfonate?
The canonical SMILES for [3-(benzenesulfonyloxy)-2-(benzenesulfonyloxymethyl)-2-methylpropyl] benzenesulfonate is CC(COS(=O)(=O)c1ccccc1)(COS(=O)(=O)c1ccccc1)COS(=O)(=O)c1ccccc1.
What is the InChIKey of [3-(benzenesulfonyloxy)-2-(benzenesulfonyloxymethyl)-2-methylpropyl] benzenesulfonate?
The InChIKey is YJDSMKIRAQDQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O9S3/c1-23(17-30-33(24,25)20-11-5-2-6-12-20,18-31-34(26,27)21-13-7-3-8-14-21)19-32-35(28,29)22-15-9-4-10-16-22/h2-16H,17-19H2,1H3.
What are the key properties of [3-(benzenesulfonyloxy)-2-(benzenesulfonyloxymethyl)-2-methylpropyl] benzenesulfonate?
[3-(benzenesulfonyloxy)-2-(benzenesulfonyloxymethyl)-2-methylpropyl] benzenesulfonate has a molecular weight of 540.64 g/mol, XLogP of 3.21, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyloxy)-2-(benzenesulfonyloxymethyl)-2-methylpropyl] benzenesulfonate is sourced from PubChem (CID 21103015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).