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

C17H14O5S — CID 13309301

IUPAC(3,4-dimethyl-2-oxochromen-7-yl) benzenesulfonate
SMILESCc1c(C)c2ccc(OS(=O)(=O)c3ccccc3)cc2oc1=O
InChIInChI=1S/C17H14O5S/c1-11-12(2)17(18)21-16-10-13(8-9-15(11)16)22-23(19,20)14-6-4-3-5-7-14/h3-10H,1-2H3
InChIKeyFMWFBKVHLXWFOF-UHFFFAOYSA-N
MW330.36 g/mol
LogP3.18
Rot. Bonds3

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

(3,4-dimethyl-2-oxochromen-7-yl) benzenesulfonate (PubChem CID 13309301) has the molecular formula C17H14O5S and a molecular weight of 330.36 g/mol. Its IUPAC name is (3,4-dimethyl-2-oxochromen-7-yl) benzenesulfonate.

Molecular Properties

Compound Name(3,4-dimethyl-2-oxochromen-7-yl) benzenesulfonate
PubChem CID13309301
Molecular FormulaC17H14O5S
Molecular Weight330.36 g/mol
Exact Mass330.06
IUPAC Name(3,4-dimethyl-2-oxochromen-7-yl) benzenesulfonate
SMILESCc1c(C)c2ccc(OS(=O)(=O)c3ccccc3)cc2oc1=O
InChIInChI=1S/C17H14O5S/c1-11-12(2)17(18)21-16-10-13(8-9-15(11)16)22-23(19,20)14-6-4-3-5-7-14/h3-10H,1-2H3
InChIKeyFMWFBKVHLXWFOF-UHFFFAOYSA-N
XLogP3.18
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 53.18
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 (3,4-dimethyl-2-oxochromen-7-yl) benzenesulfonate?
The IUPAC name of (3,4-dimethyl-2-oxochromen-7-yl) benzenesulfonate (CID 13309301) is (3,4-dimethyl-2-oxochromen-7-yl) benzenesulfonate.
What is the SMILES notation for (3,4-dimethyl-2-oxochromen-7-yl) benzenesulfonate?
The canonical SMILES for (3,4-dimethyl-2-oxochromen-7-yl) benzenesulfonate is Cc1c(C)c2ccc(OS(=O)(=O)c3ccccc3)cc2oc1=O.
What is the InChIKey of (3,4-dimethyl-2-oxochromen-7-yl) benzenesulfonate?
The InChIKey is FMWFBKVHLXWFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5S/c1-11-12(2)17(18)21-16-10-13(8-9-15(11)16)22-23(19,20)14-6-4-3-5-7-14/h3-10H,1-2H3.
What are the key properties of (3,4-dimethyl-2-oxochromen-7-yl) benzenesulfonate?
(3,4-dimethyl-2-oxochromen-7-yl) benzenesulfonate has a molecular weight of 330.36 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethyl-2-oxochromen-7-yl) benzenesulfonate is sourced from PubChem (CID 13309301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).