(8-methyl-2-oxo-4-propylchromen-7-yl) methanesulfonate

C14H16O5S — CID 2292479

IUPAC(8-methyl-2-oxo-4-propylchromen-7-yl) methanesulfonate
SMILESCCCc1cc(=O)oc2c(C)c(OS(C)(=O)=O)ccc12
InChIInChI=1S/C14H16O5S/c1-4-5-10-8-13(15)18-14-9(2)12(7-6-11(10)14)19-20(3,16)17/h6-8H,4-5H2,1-3H3
InChIKeySIWZGXPKBCWXJK-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.39
Rot. Bonds4

About (8-methyl-2-oxo-4-propylchromen-7-yl) methanesulfonate

(8-methyl-2-oxo-4-propylchromen-7-yl) methanesulfonate (PubChem CID 2292479) has the molecular formula C14H16O5S and a molecular weight of 296.34 g/mol. Its IUPAC name is (8-methyl-2-oxo-4-propylchromen-7-yl) methanesulfonate.

Molecular Properties

Compound Name(8-methyl-2-oxo-4-propylchromen-7-yl) methanesulfonate
PubChem CID2292479
Molecular FormulaC14H16O5S
Molecular Weight296.34 g/mol
Exact Mass296.07
IUPAC Name(8-methyl-2-oxo-4-propylchromen-7-yl) methanesulfonate
SMILESCCCc1cc(=O)oc2c(C)c(OS(C)(=O)=O)ccc12
InChIInChI=1S/C14H16O5S/c1-4-5-10-8-13(15)18-14-9(2)12(7-6-11(10)14)19-20(3,16)17/h6-8H,4-5H2,1-3H3
InChIKeySIWZGXPKBCWXJK-UHFFFAOYSA-N
XLogP2.39
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.39
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 (8-methyl-2-oxo-4-propylchromen-7-yl) methanesulfonate?
The IUPAC name of (8-methyl-2-oxo-4-propylchromen-7-yl) methanesulfonate (CID 2292479) is (8-methyl-2-oxo-4-propylchromen-7-yl) methanesulfonate.
What is the SMILES notation for (8-methyl-2-oxo-4-propylchromen-7-yl) methanesulfonate?
The canonical SMILES for (8-methyl-2-oxo-4-propylchromen-7-yl) methanesulfonate is CCCc1cc(=O)oc2c(C)c(OS(C)(=O)=O)ccc12.
What is the InChIKey of (8-methyl-2-oxo-4-propylchromen-7-yl) methanesulfonate?
The InChIKey is SIWZGXPKBCWXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5S/c1-4-5-10-8-13(15)18-14-9(2)12(7-6-11(10)14)19-20(3,16)17/h6-8H,4-5H2,1-3H3.
What are the key properties of (8-methyl-2-oxo-4-propylchromen-7-yl) methanesulfonate?
(8-methyl-2-oxo-4-propylchromen-7-yl) methanesulfonate has a molecular weight of 296.34 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-2-oxo-4-propylchromen-7-yl) methanesulfonate is sourced from PubChem (CID 2292479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).