methyl 5-fluorosulfonylisoquinoline-1-carboxylate

C11H8FNO4S — CID 154832167

IUPACmethyl 5-fluorosulfonylisoquinoline-1-carboxylate
SMILESCOC(=O)c1nccc2c(S(=O)(=O)F)cccc12
InChIInChI=1S/C11H8FNO4S/c1-17-11(14)10-8-3-2-4-9(18(12,15)16)7(8)5-6-13-10/h2-6H,1H3
InChIKeyGQYWZXWXLMHMSY-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.68
Rot. Bonds2

About methyl 5-fluorosulfonylisoquinoline-1-carboxylate

methyl 5-fluorosulfonylisoquinoline-1-carboxylate (PubChem CID 154832167) has the molecular formula C11H8FNO4S and a molecular weight of 269.25 g/mol. Its IUPAC name is methyl 5-fluorosulfonylisoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluorosulfonylisoquinoline-1-carboxylate
PubChem CID154832167
Molecular FormulaC11H8FNO4S
Molecular Weight269.25 g/mol
Exact Mass269.02
IUPAC Namemethyl 5-fluorosulfonylisoquinoline-1-carboxylate
SMILESCOC(=O)c1nccc2c(S(=O)(=O)F)cccc12
InChIInChI=1S/C11H8FNO4S/c1-17-11(14)10-8-3-2-4-9(18(12,15)16)7(8)5-6-13-10/h2-6H,1H3
InChIKeyGQYWZXWXLMHMSY-UHFFFAOYSA-N
XLogP1.68
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(4-aminobutylsulfamoyl)isoquinoline-1-carboxylate
CID 120583450
methyl 5-[2-(methylamino)propylsulfamoyl]isoquinoline-1-carboxylate;hydrochloride
CID 120825306
methyl 5-cyanoisoquinoline-1-carboxylate
CID 82572062
methyl 5-[3-(methylamino)piperidin-1-yl]sulfonylisoquinoline-1-carboxylate
CID 120715107
1-(1-methoxycarbonylisoquinolin-5-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 122068558
7-(1-methoxycarbonylisoquinolin-5-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072440
methyl 3-(aminosulfonimidoyl)pyridine-2-carboxylate
CID 155432044
methyl 3-fluoro-4-methylpyridine-2-carboxylate
CID 130618402
methyl 7-fluoroisoquinoline-1-carboxylate
CID 82572059
propan-2-yl 5-hydroxyisoquinoline-1-carboxylate
CID 19897464
N-hydroxy-5-methoxyisoquinoline-1-carboxamide
CID 82574351
(1-methylisoquinolin-5-yl) 4-fluorosulfonylbenzoate
CID 125468764

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluorosulfonylisoquinoline-1-carboxylate?
The IUPAC name of methyl 5-fluorosulfonylisoquinoline-1-carboxylate (CID 154832167) is methyl 5-fluorosulfonylisoquinoline-1-carboxylate.
What is the SMILES notation for methyl 5-fluorosulfonylisoquinoline-1-carboxylate?
The canonical SMILES for methyl 5-fluorosulfonylisoquinoline-1-carboxylate is COC(=O)c1nccc2c(S(=O)(=O)F)cccc12.
What is the InChIKey of methyl 5-fluorosulfonylisoquinoline-1-carboxylate?
The InChIKey is GQYWZXWXLMHMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO4S/c1-17-11(14)10-8-3-2-4-9(18(12,15)16)7(8)5-6-13-10/h2-6H,1H3.
What are the key properties of methyl 5-fluorosulfonylisoquinoline-1-carboxylate?
methyl 5-fluorosulfonylisoquinoline-1-carboxylate has a molecular weight of 269.25 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluorosulfonylisoquinoline-1-carboxylate is sourced from PubChem (CID 154832167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).