(3-acetyl-2-oxo-8-propan-2-yl-1H-quinolin-4-yl) methyl sulfate

C15H17NO6S — CID 19926894

IUPAC(3-acetyl-2-oxo-8-propan-2-yl-1H-quinolin-4-yl) methyl sulfate
SMILESCOS(=O)(=O)Oc1c(C(C)=O)c(=O)[nH]c2c(C(C)C)cccc12
InChIInChI=1S/C15H17NO6S/c1-8(2)10-6-5-7-11-13(10)16-15(18)12(9(3)17)14(11)22-23(19,20)21-4/h5-8H,1-4H3,(H,16,18)
InChIKeyXVDIYRLOJLSFKF-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.12
Rot. Bonds5

About (3-acetyl-2-oxo-8-propan-2-yl-1H-quinolin-4-yl) methyl sulfate

(3-acetyl-2-oxo-8-propan-2-yl-1H-quinolin-4-yl) methyl sulfate (PubChem CID 19926894) has the molecular formula C15H17NO6S and a molecular weight of 339.37 g/mol. Its IUPAC name is (3-acetyl-2-oxo-8-propan-2-yl-1H-quinolin-4-yl) methyl sulfate.

Molecular Properties

Compound Name(3-acetyl-2-oxo-8-propan-2-yl-1H-quinolin-4-yl) methyl sulfate
PubChem CID19926894
Molecular FormulaC15H17NO6S
Molecular Weight339.37 g/mol
Exact Mass339.08
IUPAC Name(3-acetyl-2-oxo-8-propan-2-yl-1H-quinolin-4-yl) methyl sulfate
SMILESCOS(=O)(=O)Oc1c(C(C)=O)c(=O)[nH]c2c(C(C)C)cccc12
InChIInChI=1S/C15H17NO6S/c1-8(2)10-6-5-7-11-13(10)16-15(18)12(9(3)17)14(11)22-23(19,20)21-4/h5-8H,1-4H3,(H,16,18)
InChIKeyXVDIYRLOJLSFKF-UHFFFAOYSA-N
XLogP2.12
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-acetyl-2-oxo-8-propan-2-yl-1H-quinolin-4-yl) methyl sulfate?
The IUPAC name of (3-acetyl-2-oxo-8-propan-2-yl-1H-quinolin-4-yl) methyl sulfate (CID 19926894) is (3-acetyl-2-oxo-8-propan-2-yl-1H-quinolin-4-yl) methyl sulfate.
What is the SMILES notation for (3-acetyl-2-oxo-8-propan-2-yl-1H-quinolin-4-yl) methyl sulfate?
The canonical SMILES for (3-acetyl-2-oxo-8-propan-2-yl-1H-quinolin-4-yl) methyl sulfate is COS(=O)(=O)Oc1c(C(C)=O)c(=O)[nH]c2c(C(C)C)cccc12.
What is the InChIKey of (3-acetyl-2-oxo-8-propan-2-yl-1H-quinolin-4-yl) methyl sulfate?
The InChIKey is XVDIYRLOJLSFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO6S/c1-8(2)10-6-5-7-11-13(10)16-15(18)12(9(3)17)14(11)22-23(19,20)21-4/h5-8H,1-4H3,(H,16,18).
What are the key properties of (3-acetyl-2-oxo-8-propan-2-yl-1H-quinolin-4-yl) methyl sulfate?
(3-acetyl-2-oxo-8-propan-2-yl-1H-quinolin-4-yl) methyl sulfate has a molecular weight of 339.37 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-2-oxo-8-propan-2-yl-1H-quinolin-4-yl) methyl sulfate is sourced from PubChem (CID 19926894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).