7-(benzenesulfonylmethoxy)-3,4-dimethylchromen-2-one

C18H16O5S — CID 11843296

IUPAC7-(benzenesulfonylmethoxy)-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OCS(=O)(=O)c3ccccc3)cc2oc1=O
InChIInChI=1S/C18H16O5S/c1-12-13(2)18(19)23-17-10-14(8-9-16(12)17)22-11-24(20,21)15-6-4-3-5-7-15/h3-10H,11H2,1-2H3
InChIKeyQZLSHZWLKYYRRP-UHFFFAOYSA-N
MW344.39 g/mol
LogP3.22
Rot. Bonds4

About 7-(benzenesulfonylmethoxy)-3,4-dimethylchromen-2-one

7-(benzenesulfonylmethoxy)-3,4-dimethylchromen-2-one (PubChem CID 11843296) has the molecular formula C18H16O5S and a molecular weight of 344.39 g/mol. Its IUPAC name is 7-(benzenesulfonylmethoxy)-3,4-dimethylchromen-2-one.

Molecular Properties

Compound Name7-(benzenesulfonylmethoxy)-3,4-dimethylchromen-2-one
PubChem CID11843296
Molecular FormulaC18H16O5S
Molecular Weight344.39 g/mol
Exact Mass344.07
IUPAC Name7-(benzenesulfonylmethoxy)-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OCS(=O)(=O)c3ccccc3)cc2oc1=O
InChIInChI=1S/C18H16O5S/c1-12-13(2)18(19)23-17-10-14(8-9-16(12)17)22-11-24(20,21)15-6-4-3-5-7-15/h3-10H,11H2,1-2H3
InChIKeyQZLSHZWLKYYRRP-UHFFFAOYSA-N
XLogP3.22
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Esuprone
CID 65827
5,7-Dimethoxy-4-phenylchromen-2-one
CID 701671
3-[(4-methylphenyl)sulfonyl]-2H-chromen-2-one
CID 356316
Coumarin, 7-phenylsulfonyloxy-
CID 555203
7-(benzyloxy)-3,4-dimethyl-2H-chromen-2-one
CID 882800
3,4-Dimethyl-7-(2-phenylethoxy)chromen-2-one
CID 10780131
3,4-Dimethyl-2-oxo-2H-1-benzopyran-7-yl benzenesulfonate
CID 13309301
7-(4-Methoxy-benzyloxy)-4-methyl-chromen-2-one
CID 804039
4-Methyl-7-(2-phenylethoxy)chromen-2-one
CID 854709
3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl methanesulfonate
CID 2305629
3-(4-Fluorophenyl)sulfonyl-6-hexyl-7-hydroxychromen-2-one
CID 5639929
6-hexyl-7-hydroxy-3-[(4-methylphenyl)sulfonyl]-2H-chromen-2-one
CID 15944755

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonylmethoxy)-3,4-dimethylchromen-2-one?
The IUPAC name of 7-(benzenesulfonylmethoxy)-3,4-dimethylchromen-2-one (CID 11843296) is 7-(benzenesulfonylmethoxy)-3,4-dimethylchromen-2-one.
What is the SMILES notation for 7-(benzenesulfonylmethoxy)-3,4-dimethylchromen-2-one?
The canonical SMILES for 7-(benzenesulfonylmethoxy)-3,4-dimethylchromen-2-one is Cc1c(C)c2ccc(OCS(=O)(=O)c3ccccc3)cc2oc1=O.
What is the InChIKey of 7-(benzenesulfonylmethoxy)-3,4-dimethylchromen-2-one?
The InChIKey is QZLSHZWLKYYRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5S/c1-12-13(2)18(19)23-17-10-14(8-9-16(12)17)22-11-24(20,21)15-6-4-3-5-7-15/h3-10H,11H2,1-2H3.
What are the key properties of 7-(benzenesulfonylmethoxy)-3,4-dimethylchromen-2-one?
7-(benzenesulfonylmethoxy)-3,4-dimethylchromen-2-one has a molecular weight of 344.39 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonylmethoxy)-3,4-dimethylchromen-2-one is sourced from PubChem (CID 11843296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).