(2-oxochromen-7-yl) benzenesulfonate

C15H10O5S — CID 555203

IUPAC(2-oxochromen-7-yl) benzenesulfonate
SMILESO=c1ccc2ccc(OS(=O)(=O)c3ccccc3)cc2o1
InChIInChI=1S/C15H10O5S/c16-15-9-7-11-6-8-12(10-14(11)19-15)20-21(17,18)13-4-2-1-3-5-13/h1-10H
InChIKeyAMVFOTPBMAVZIH-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.56
Rot. Bonds3

About (2-oxochromen-7-yl) benzenesulfonate

(2-oxochromen-7-yl) benzenesulfonate (PubChem CID 555203) has the molecular formula C15H10O5S and a molecular weight of 302.31 g/mol. Its IUPAC name is (2-oxochromen-7-yl) benzenesulfonate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) benzenesulfonate
PubChem CID555203
Molecular FormulaC15H10O5S
Molecular Weight302.31 g/mol
Exact Mass302.02
IUPAC Name(2-oxochromen-7-yl) benzenesulfonate
SMILESO=c1ccc2ccc(OS(=O)(=O)c3ccccc3)cc2o1
InChIInChI=1S/C15H10O5S/c16-15-9-7-11-6-8-12(10-14(11)19-15)20-21(17,18)13-4-2-1-3-5-13/h1-10H
InChIKeyAMVFOTPBMAVZIH-UHFFFAOYSA-N
XLogP2.56
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2-oxochromen-7-yl) benzenesulfonate?
The IUPAC name of (2-oxochromen-7-yl) benzenesulfonate (CID 555203) is (2-oxochromen-7-yl) benzenesulfonate.
What is the SMILES notation for (2-oxochromen-7-yl) benzenesulfonate?
The canonical SMILES for (2-oxochromen-7-yl) benzenesulfonate is O=c1ccc2ccc(OS(=O)(=O)c3ccccc3)cc2o1.
What is the InChIKey of (2-oxochromen-7-yl) benzenesulfonate?
The InChIKey is AMVFOTPBMAVZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O5S/c16-15-9-7-11-6-8-12(10-14(11)19-15)20-21(17,18)13-4-2-1-3-5-13/h1-10H.
What are the key properties of (2-oxochromen-7-yl) benzenesulfonate?
(2-oxochromen-7-yl) benzenesulfonate has a molecular weight of 302.31 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) benzenesulfonate is sourced from PubChem (CID 555203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).