[8-(benzenesulfonyloxy)-4-methyl-2-oxochromen-7-yl] benzenesulfonate

C22H16O8S2 — CID 16760951

IUPAC[8-(benzenesulfonyloxy)-4-methyl-2-oxochromen-7-yl] benzenesulfonate
SMILESCc1cc(=O)oc2c(OS(=O)(=O)c3ccccc3)c(OS(=O)(=O)c3ccccc3)ccc12
InChIInChI=1S/C22H16O8S2/c1-15-14-20(23)28-21-18(15)12-13-19(29-31(24,25)16-8-4-2-5-9-16)22(21)30-32(26,27)17-10-6-3-7-11-17/h2-14H,1H3
InChIKeyGZFVKWKKUJCETE-UHFFFAOYSA-N
MW472.50 g/mol
LogP3.64
Rot. Bonds6

About [8-(benzenesulfonyloxy)-4-methyl-2-oxochromen-7-yl] benzenesulfonate

[8-(benzenesulfonyloxy)-4-methyl-2-oxochromen-7-yl] benzenesulfonate (PubChem CID 16760951) has the molecular formula C22H16O8S2 and a molecular weight of 472.50 g/mol. Its IUPAC name is [8-(benzenesulfonyloxy)-4-methyl-2-oxochromen-7-yl] benzenesulfonate.

Molecular Properties

Compound Name[8-(benzenesulfonyloxy)-4-methyl-2-oxochromen-7-yl] benzenesulfonate
PubChem CID16760951
Molecular FormulaC22H16O8S2
Molecular Weight472.50 g/mol
Exact Mass472.03
IUPAC Name[8-(benzenesulfonyloxy)-4-methyl-2-oxochromen-7-yl] benzenesulfonate
SMILESCc1cc(=O)oc2c(OS(=O)(=O)c3ccccc3)c(OS(=O)(=O)c3ccccc3)ccc12
InChIInChI=1S/C22H16O8S2/c1-15-14-20(23)28-21-18(15)12-13-19(29-31(24,25)16-8-4-2-5-9-16)22(21)30-32(26,27)17-10-6-3-7-11-17/h2-14H,1H3
InChIKeyGZFVKWKKUJCETE-UHFFFAOYSA-N
XLogP3.64
TPSA116.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-(benzenesulfonyloxy)-4-methyl-2-oxochromen-7-yl] benzenesulfonate?
The IUPAC name of [8-(benzenesulfonyloxy)-4-methyl-2-oxochromen-7-yl] benzenesulfonate (CID 16760951) is [8-(benzenesulfonyloxy)-4-methyl-2-oxochromen-7-yl] benzenesulfonate.
What is the SMILES notation for [8-(benzenesulfonyloxy)-4-methyl-2-oxochromen-7-yl] benzenesulfonate?
The canonical SMILES for [8-(benzenesulfonyloxy)-4-methyl-2-oxochromen-7-yl] benzenesulfonate is Cc1cc(=O)oc2c(OS(=O)(=O)c3ccccc3)c(OS(=O)(=O)c3ccccc3)ccc12.
What is the InChIKey of [8-(benzenesulfonyloxy)-4-methyl-2-oxochromen-7-yl] benzenesulfonate?
The InChIKey is GZFVKWKKUJCETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O8S2/c1-15-14-20(23)28-21-18(15)12-13-19(29-31(24,25)16-8-4-2-5-9-16)22(21)30-32(26,27)17-10-6-3-7-11-17/h2-14H,1H3.
What are the key properties of [8-(benzenesulfonyloxy)-4-methyl-2-oxochromen-7-yl] benzenesulfonate?
[8-(benzenesulfonyloxy)-4-methyl-2-oxochromen-7-yl] benzenesulfonate has a molecular weight of 472.50 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(benzenesulfonyloxy)-4-methyl-2-oxochromen-7-yl] benzenesulfonate is sourced from PubChem (CID 16760951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).