(3,4-dimethyl-2-oxochromen-7-yl) 4-cyanobenzenesulfonate

C18H13NO5S — CID 13309315

IUPAC(3,4-dimethyl-2-oxochromen-7-yl) 4-cyanobenzenesulfonate
SMILESCc1c(C)c2ccc(OS(=O)(=O)c3ccc(C#N)cc3)cc2oc1=O
InChIInChI=1S/C18H13NO5S/c1-11-12(2)18(20)23-17-9-14(5-8-16(11)17)24-25(21,22)15-6-3-13(10-19)4-7-15/h3-9H,1-2H3
InChIKeyNXRGVVQIAHFCSU-UHFFFAOYSA-N
MW355.37 g/mol
LogP3.05
Rot. Bonds3

About (3,4-dimethyl-2-oxochromen-7-yl) 4-cyanobenzenesulfonate

(3,4-dimethyl-2-oxochromen-7-yl) 4-cyanobenzenesulfonate (PubChem CID 13309315) has the molecular formula C18H13NO5S and a molecular weight of 355.37 g/mol. Its IUPAC name is (3,4-dimethyl-2-oxochromen-7-yl) 4-cyanobenzenesulfonate.

Molecular Properties

Compound Name(3,4-dimethyl-2-oxochromen-7-yl) 4-cyanobenzenesulfonate
PubChem CID13309315
Molecular FormulaC18H13NO5S
Molecular Weight355.37 g/mol
Exact Mass355.05
IUPAC Name(3,4-dimethyl-2-oxochromen-7-yl) 4-cyanobenzenesulfonate
SMILESCc1c(C)c2ccc(OS(=O)(=O)c3ccc(C#N)cc3)cc2oc1=O
InChIInChI=1S/C18H13NO5S/c1-11-12(2)18(20)23-17-9-14(5-8-16(11)17)24-25(21,22)15-6-3-13(10-19)4-7-15/h3-9H,1-2H3
InChIKeyNXRGVVQIAHFCSU-UHFFFAOYSA-N
XLogP3.05
TPSA97.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 53.05
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 (3,4-dimethyl-2-oxochromen-7-yl) 4-cyanobenzenesulfonate?
The IUPAC name of (3,4-dimethyl-2-oxochromen-7-yl) 4-cyanobenzenesulfonate (CID 13309315) is (3,4-dimethyl-2-oxochromen-7-yl) 4-cyanobenzenesulfonate.
What is the SMILES notation for (3,4-dimethyl-2-oxochromen-7-yl) 4-cyanobenzenesulfonate?
The canonical SMILES for (3,4-dimethyl-2-oxochromen-7-yl) 4-cyanobenzenesulfonate is Cc1c(C)c2ccc(OS(=O)(=O)c3ccc(C#N)cc3)cc2oc1=O.
What is the InChIKey of (3,4-dimethyl-2-oxochromen-7-yl) 4-cyanobenzenesulfonate?
The InChIKey is NXRGVVQIAHFCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO5S/c1-11-12(2)18(20)23-17-9-14(5-8-16(11)17)24-25(21,22)15-6-3-13(10-19)4-7-15/h3-9H,1-2H3.
What are the key properties of (3,4-dimethyl-2-oxochromen-7-yl) 4-cyanobenzenesulfonate?
(3,4-dimethyl-2-oxochromen-7-yl) 4-cyanobenzenesulfonate has a molecular weight of 355.37 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethyl-2-oxochromen-7-yl) 4-cyanobenzenesulfonate is sourced from PubChem (CID 13309315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).