(1-oxo-2H-isoquinolin-3-yl)methyl methanesulfonate

C11H11NO4S — CID 22401364

IUPAC(1-oxo-2H-isoquinolin-3-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C11H11NO4S/c1-17(14,15)16-7-9-6-8-4-2-3-5-10(8)11(13)12-9/h2-6H,7H2,1H3,(H,12,13)
InChIKeyDSTIHJRTYFZKLV-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.00
Rot. Bonds3

About (1-oxo-2H-isoquinolin-3-yl)methyl methanesulfonate

(1-oxo-2H-isoquinolin-3-yl)methyl methanesulfonate (PubChem CID 22401364) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is (1-oxo-2H-isoquinolin-3-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(1-oxo-2H-isoquinolin-3-yl)methyl methanesulfonate
PubChem CID22401364
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name(1-oxo-2H-isoquinolin-3-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C11H11NO4S/c1-17(14,15)16-7-9-6-8-4-2-3-5-10(8)11(13)12-9/h2-6H,7H2,1H3,(H,12,13)
InChIKeyDSTIHJRTYFZKLV-UHFFFAOYSA-N
XLogP1.00
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-phenylnaphthalen-2-yl)methyl methanesulfonate
CID 13277628
ethane;3-methyl-2H-isoquinolin-1-one
CID 144810835
1-oxo-2H-isoquinoline-3-sulfonamide
CID 54290067
3-(5-methylhexan-2-ylamino)-2H-isoquinolin-1-one
CID 63926719
3-(1-phenylpropan-2-ylamino)-2H-isoquinolin-1-one
CID 63011954
3-[2-(1-phenylethylamino)ethyl]-2H-isoquinolin-1-one
CID 10288223
3-(propylamino)-2H-isoquinolin-1-one
CID 60922442
[2-(hydroxymethyl)phenyl]methyl methanesulfonate
CID 91507365
3-[(1-methoxy-3-methylbutan-2-yl)amino]-2H-isoquinolin-1-one
CID 65047998
3-(furan-2-ylmethylsulfanylmethyl)-2H-isoquinolin-1-one
CID 75509815
3-(3-ethylpentan-2-ylamino)-2H-isoquinolin-1-one
CID 55260767
3-[(1-methylcyclopropyl)methylamino]-2H-isoquinolin-1-one
CID 114100793

Frequently Asked Questions

What is the IUPAC name of (1-oxo-2H-isoquinolin-3-yl)methyl methanesulfonate?
The IUPAC name of (1-oxo-2H-isoquinolin-3-yl)methyl methanesulfonate (CID 22401364) is (1-oxo-2H-isoquinolin-3-yl)methyl methanesulfonate.
What is the SMILES notation for (1-oxo-2H-isoquinolin-3-yl)methyl methanesulfonate?
The canonical SMILES for (1-oxo-2H-isoquinolin-3-yl)methyl methanesulfonate is CS(=O)(=O)OCc1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of (1-oxo-2H-isoquinolin-3-yl)methyl methanesulfonate?
The InChIKey is DSTIHJRTYFZKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-17(14,15)16-7-9-6-8-4-2-3-5-10(8)11(13)12-9/h2-6H,7H2,1H3,(H,12,13).
What are the key properties of (1-oxo-2H-isoquinolin-3-yl)methyl methanesulfonate?
(1-oxo-2H-isoquinolin-3-yl)methyl methanesulfonate has a molecular weight of 253.28 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-2H-isoquinolin-3-yl)methyl methanesulfonate is sourced from PubChem (CID 22401364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).