[5-(benzenesulfonyloxy)-2,2-dimethyl-4-oxo-3H-chromen-7-yl] benzenesulfonate

C23H20O8S2 — CID 2728609

IUPAC[5-(benzenesulfonyloxy)-2,2-dimethyl-4-oxo-3H-chromen-7-yl] benzenesulfonate
SMILESCC1(C)CC(=O)c2c(cc(OS(=O)(=O)c3ccccc3)cc2OS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C23H20O8S2/c1-23(2)15-19(24)22-20(29-23)13-16(30-32(25,26)17-9-5-3-6-10-17)14-21(22)31-33(27,28)18-11-7-4-8-12-18/h3-14H,15H2,1-2H3
InChIKeyWYLLCUAQPVGDJC-UHFFFAOYSA-N
MW488.54 g/mol
LogP3.97
Rot. Bonds6

About [5-(benzenesulfonyloxy)-2,2-dimethyl-4-oxo-3H-chromen-7-yl] benzenesulfonate

[5-(benzenesulfonyloxy)-2,2-dimethyl-4-oxo-3H-chromen-7-yl] benzenesulfonate (PubChem CID 2728609) has the molecular formula C23H20O8S2 and a molecular weight of 488.54 g/mol. Its IUPAC name is [5-(benzenesulfonyloxy)-2,2-dimethyl-4-oxo-3H-chromen-7-yl] benzenesulfonate.

Molecular Properties

Compound Name[5-(benzenesulfonyloxy)-2,2-dimethyl-4-oxo-3H-chromen-7-yl] benzenesulfonate
PubChem CID2728609
Molecular FormulaC23H20O8S2
Molecular Weight488.54 g/mol
Exact Mass488.06
IUPAC Name[5-(benzenesulfonyloxy)-2,2-dimethyl-4-oxo-3H-chromen-7-yl] benzenesulfonate
SMILESCC1(C)CC(=O)c2c(cc(OS(=O)(=O)c3ccccc3)cc2OS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C23H20O8S2/c1-23(2)15-19(24)22-20(29-23)13-16(30-32(25,26)17-9-5-3-6-10-17)14-21(22)31-33(27,28)18-11-7-4-8-12-18/h3-14H,15H2,1-2H3
InChIKeyWYLLCUAQPVGDJC-UHFFFAOYSA-N
XLogP3.97
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [5-(benzenesulfonyloxy)-2,2-dimethyl-4-oxo-3H-chromen-7-yl] benzenesulfonate?
The IUPAC name of [5-(benzenesulfonyloxy)-2,2-dimethyl-4-oxo-3H-chromen-7-yl] benzenesulfonate (CID 2728609) is [5-(benzenesulfonyloxy)-2,2-dimethyl-4-oxo-3H-chromen-7-yl] benzenesulfonate.
What is the SMILES notation for [5-(benzenesulfonyloxy)-2,2-dimethyl-4-oxo-3H-chromen-7-yl] benzenesulfonate?
The canonical SMILES for [5-(benzenesulfonyloxy)-2,2-dimethyl-4-oxo-3H-chromen-7-yl] benzenesulfonate is CC1(C)CC(=O)c2c(cc(OS(=O)(=O)c3ccccc3)cc2OS(=O)(=O)c2ccccc2)O1.
What is the InChIKey of [5-(benzenesulfonyloxy)-2,2-dimethyl-4-oxo-3H-chromen-7-yl] benzenesulfonate?
The InChIKey is WYLLCUAQPVGDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O8S2/c1-23(2)15-19(24)22-20(29-23)13-16(30-32(25,26)17-9-5-3-6-10-17)14-21(22)31-33(27,28)18-11-7-4-8-12-18/h3-14H,15H2,1-2H3.
What are the key properties of [5-(benzenesulfonyloxy)-2,2-dimethyl-4-oxo-3H-chromen-7-yl] benzenesulfonate?
[5-(benzenesulfonyloxy)-2,2-dimethyl-4-oxo-3H-chromen-7-yl] benzenesulfonate has a molecular weight of 488.54 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzenesulfonyloxy)-2,2-dimethyl-4-oxo-3H-chromen-7-yl] benzenesulfonate is sourced from PubChem (CID 2728609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).