7-benzylsulfonyl-3,4-dimethylchromen-2-one

C18H16O4S — CID 11843158

IUPAC7-benzylsulfonyl-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(S(=O)(=O)Cc3ccccc3)cc2oc1=O
InChIInChI=1S/C18H16O4S/c1-12-13(2)18(19)22-17-10-15(8-9-16(12)17)23(20,21)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
InChIKeyNYNMRLNMJYBUEW-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.38
Rot. Bonds3

About 7-benzylsulfonyl-3,4-dimethylchromen-2-one

7-benzylsulfonyl-3,4-dimethylchromen-2-one (PubChem CID 11843158) has the molecular formula C18H16O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is 7-benzylsulfonyl-3,4-dimethylchromen-2-one.

Molecular Properties

Compound Name7-benzylsulfonyl-3,4-dimethylchromen-2-one
PubChem CID11843158
Molecular FormulaC18H16O4S
Molecular Weight328.39 g/mol
Exact Mass328.08
IUPAC Name7-benzylsulfonyl-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(S(=O)(=O)Cc3ccccc3)cc2oc1=O
InChIInChI=1S/C18H16O4S/c1-12-13(2)18(19)22-17-10-15(8-9-16(12)17)23(20,21)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
InChIKeyNYNMRLNMJYBUEW-UHFFFAOYSA-N
XLogP3.38
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-benzylsulfonyl-3,4-dimethylchromen-2-one?
The IUPAC name of 7-benzylsulfonyl-3,4-dimethylchromen-2-one (CID 11843158) is 7-benzylsulfonyl-3,4-dimethylchromen-2-one.
What is the SMILES notation for 7-benzylsulfonyl-3,4-dimethylchromen-2-one?
The canonical SMILES for 7-benzylsulfonyl-3,4-dimethylchromen-2-one is Cc1c(C)c2ccc(S(=O)(=O)Cc3ccccc3)cc2oc1=O.
What is the InChIKey of 7-benzylsulfonyl-3,4-dimethylchromen-2-one?
The InChIKey is NYNMRLNMJYBUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4S/c1-12-13(2)18(19)22-17-10-15(8-9-16(12)17)23(20,21)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3.
What are the key properties of 7-benzylsulfonyl-3,4-dimethylchromen-2-one?
7-benzylsulfonyl-3,4-dimethylchromen-2-one has a molecular weight of 328.39 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzylsulfonyl-3,4-dimethylchromen-2-one is sourced from PubChem (CID 11843158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).