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

C15H16O7S2 — CID 87113953

IUPAC[2-(benzenesulfonyloxy)-3-hydroxypropyl] benzenesulfonate
SMILESO=S(=O)(OCC(CO)OS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C15H16O7S2/c16-11-13(22-24(19,20)15-9-5-2-6-10-15)12-21-23(17,18)14-7-3-1-4-8-14/h1-10,13,16H,11-12H2
InChIKeyCDOJZNPPRNBSCA-UHFFFAOYSA-N
MW372.42 g/mol
LogP1.16
Rot. Bonds8

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

[2-(benzenesulfonyloxy)-3-hydroxypropyl] benzenesulfonate (PubChem CID 87113953) has the molecular formula C15H16O7S2 and a molecular weight of 372.42 g/mol. Its IUPAC name is [2-(benzenesulfonyloxy)-3-hydroxypropyl] benzenesulfonate.

Molecular Properties

Compound Name[2-(benzenesulfonyloxy)-3-hydroxypropyl] benzenesulfonate
PubChem CID87113953
Molecular FormulaC15H16O7S2
Molecular Weight372.42 g/mol
Exact Mass372.03
IUPAC Name[2-(benzenesulfonyloxy)-3-hydroxypropyl] benzenesulfonate
SMILESO=S(=O)(OCC(CO)OS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C15H16O7S2/c16-11-13(22-24(19,20)15-9-5-2-6-10-15)12-21-23(17,18)14-7-3-1-4-8-14/h1-10,13,16H,11-12H2
InChIKeyCDOJZNPPRNBSCA-UHFFFAOYSA-N
XLogP1.16
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [2-(benzenesulfonyloxy)-3-hydroxypropyl] benzenesulfonate?
The IUPAC name of [2-(benzenesulfonyloxy)-3-hydroxypropyl] benzenesulfonate (CID 87113953) is [2-(benzenesulfonyloxy)-3-hydroxypropyl] benzenesulfonate.
What is the SMILES notation for [2-(benzenesulfonyloxy)-3-hydroxypropyl] benzenesulfonate?
The canonical SMILES for [2-(benzenesulfonyloxy)-3-hydroxypropyl] benzenesulfonate is O=S(=O)(OCC(CO)OS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(benzenesulfonyloxy)-3-hydroxypropyl] benzenesulfonate?
The InChIKey is CDOJZNPPRNBSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O7S2/c16-11-13(22-24(19,20)15-9-5-2-6-10-15)12-21-23(17,18)14-7-3-1-4-8-14/h1-10,13,16H,11-12H2.
What are the key properties of [2-(benzenesulfonyloxy)-3-hydroxypropyl] benzenesulfonate?
[2-(benzenesulfonyloxy)-3-hydroxypropyl] benzenesulfonate has a molecular weight of 372.42 g/mol, XLogP of 1.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzenesulfonyloxy)-3-hydroxypropyl] benzenesulfonate is sourced from PubChem (CID 87113953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).