(2-oxochromen-7-yl) 2-cyanobenzenesulfonate

C16H9NO5S — CID 30326153

IUPAC(2-oxochromen-7-yl) 2-cyanobenzenesulfonate
SMILESN#Cc1ccccc1S(=O)(=O)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C16H9NO5S/c17-10-12-3-1-2-4-15(12)23(19,20)22-13-7-5-11-6-8-16(18)21-14(11)9-13/h1-9H
InChIKeyREZNYMBOKBQBSI-UHFFFAOYSA-N
MW327.32 g/mol
LogP2.43
Rot. Bonds3

About (2-oxochromen-7-yl) 2-cyanobenzenesulfonate

(2-oxochromen-7-yl) 2-cyanobenzenesulfonate (PubChem CID 30326153) has the molecular formula C16H9NO5S and a molecular weight of 327.32 g/mol. Its IUPAC name is (2-oxochromen-7-yl) 2-cyanobenzenesulfonate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) 2-cyanobenzenesulfonate
PubChem CID30326153
Molecular FormulaC16H9NO5S
Molecular Weight327.32 g/mol
Exact Mass327.02
IUPAC Name(2-oxochromen-7-yl) 2-cyanobenzenesulfonate
SMILESN#Cc1ccccc1S(=O)(=O)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C16H9NO5S/c17-10-12-3-1-2-4-15(12)23(19,20)22-13-7-5-11-6-8-16(18)21-14(11)9-13/h1-9H
InChIKeyREZNYMBOKBQBSI-UHFFFAOYSA-N
XLogP2.43
TPSA97.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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) 2-cyanobenzenesulfonate?
The IUPAC name of (2-oxochromen-7-yl) 2-cyanobenzenesulfonate (CID 30326153) is (2-oxochromen-7-yl) 2-cyanobenzenesulfonate.
What is the SMILES notation for (2-oxochromen-7-yl) 2-cyanobenzenesulfonate?
The canonical SMILES for (2-oxochromen-7-yl) 2-cyanobenzenesulfonate is N#Cc1ccccc1S(=O)(=O)Oc1ccc2ccc(=O)oc2c1.
What is the InChIKey of (2-oxochromen-7-yl) 2-cyanobenzenesulfonate?
The InChIKey is REZNYMBOKBQBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO5S/c17-10-12-3-1-2-4-15(12)23(19,20)22-13-7-5-11-6-8-16(18)21-14(11)9-13/h1-9H.
What are the key properties of (2-oxochromen-7-yl) 2-cyanobenzenesulfonate?
(2-oxochromen-7-yl) 2-cyanobenzenesulfonate has a molecular weight of 327.32 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) 2-cyanobenzenesulfonate is sourced from PubChem (CID 30326153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).