(3-benzyl-4-methyl-2-oxochromen-7-yl) methanesulfonate

C18H16O5S — CID 2305629

IUPAC(3-benzyl-4-methyl-2-oxochromen-7-yl) methanesulfonate
SMILESCc1c(Cc2ccccc2)c(=O)oc2cc(OS(C)(=O)=O)ccc12
InChIInChI=1S/C18H16O5S/c1-12-15-9-8-14(23-24(2,20)21)11-17(15)22-18(19)16(12)10-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3
InChIKeyFNVRQJZWEFVUOH-UHFFFAOYSA-N
MW344.39 g/mol
LogP3.03
Rot. Bonds4

About (3-benzyl-4-methyl-2-oxochromen-7-yl) methanesulfonate

(3-benzyl-4-methyl-2-oxochromen-7-yl) methanesulfonate (PubChem CID 2305629) has the molecular formula C18H16O5S and a molecular weight of 344.39 g/mol. Its IUPAC name is (3-benzyl-4-methyl-2-oxochromen-7-yl) methanesulfonate.

Molecular Properties

Compound Name(3-benzyl-4-methyl-2-oxochromen-7-yl) methanesulfonate
PubChem CID2305629
Molecular FormulaC18H16O5S
Molecular Weight344.39 g/mol
Exact Mass344.07
IUPAC Name(3-benzyl-4-methyl-2-oxochromen-7-yl) methanesulfonate
SMILESCc1c(Cc2ccccc2)c(=O)oc2cc(OS(C)(=O)=O)ccc12
InChIInChI=1S/C18H16O5S/c1-12-15-9-8-14(23-24(2,20)21)11-17(15)22-18(19)16(12)10-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3
InChIKeyFNVRQJZWEFVUOH-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
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-benzyl-4-methyl-2-oxochromen-7-yl) methanesulfonate?
The IUPAC name of (3-benzyl-4-methyl-2-oxochromen-7-yl) methanesulfonate (CID 2305629) is (3-benzyl-4-methyl-2-oxochromen-7-yl) methanesulfonate.
What is the SMILES notation for (3-benzyl-4-methyl-2-oxochromen-7-yl) methanesulfonate?
The canonical SMILES for (3-benzyl-4-methyl-2-oxochromen-7-yl) methanesulfonate is Cc1c(Cc2ccccc2)c(=O)oc2cc(OS(C)(=O)=O)ccc12.
What is the InChIKey of (3-benzyl-4-methyl-2-oxochromen-7-yl) methanesulfonate?
The InChIKey is FNVRQJZWEFVUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5S/c1-12-15-9-8-14(23-24(2,20)21)11-17(15)22-18(19)16(12)10-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3.
What are the key properties of (3-benzyl-4-methyl-2-oxochromen-7-yl) methanesulfonate?
(3-benzyl-4-methyl-2-oxochromen-7-yl) methanesulfonate has a molecular weight of 344.39 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-4-methyl-2-oxochromen-7-yl) methanesulfonate is sourced from PubChem (CID 2305629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).