(1-methylisoquinolin-5-yl) 4-fluorosulfonylbenzoate

C17H12FNO4S — CID 125468764

IUPAC(1-methylisoquinolin-5-yl) 4-fluorosulfonylbenzoate
SMILESCc1nccc2c(OC(=O)c3ccc(S(=O)(=O)F)cc3)cccc12
InChIInChI=1S/C17H12FNO4S/c1-11-14-3-2-4-16(15(14)9-10-19-11)23-17(20)12-5-7-13(8-6-12)24(18,21)22/h2-10H,1H3
InChIKeyJDVCVJUBHPTJDU-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.42
Rot. Bonds3

About (1-methylisoquinolin-5-yl) 4-fluorosulfonylbenzoate

(1-methylisoquinolin-5-yl) 4-fluorosulfonylbenzoate (PubChem CID 125468764) has the molecular formula C17H12FNO4S and a molecular weight of 345.35 g/mol. Its IUPAC name is (1-methylisoquinolin-5-yl) 4-fluorosulfonylbenzoate.

Molecular Properties

Compound Name(1-methylisoquinolin-5-yl) 4-fluorosulfonylbenzoate
PubChem CID125468764
Molecular FormulaC17H12FNO4S
Molecular Weight345.35 g/mol
Exact Mass345.05
IUPAC Name(1-methylisoquinolin-5-yl) 4-fluorosulfonylbenzoate
SMILESCc1nccc2c(OC(=O)c3ccc(S(=O)(=O)F)cc3)cccc12
InChIInChI=1S/C17H12FNO4S/c1-11-14-3-2-4-16(15(14)9-10-19-11)23-17(20)12-5-7-13(8-6-12)24(18,21)22/h2-10H,1H3
InChIKeyJDVCVJUBHPTJDU-UHFFFAOYSA-N
XLogP3.42
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-methylisoquinolin-5-yl) 4-fluorosulfonylbenzenesulfonate
CID 125467952
(1-carbamoylisoquinolin-5-yl) 4-(diaminomethylideneamino)benzoate
CID 70121608
(4-chloronaphthalen-1-yl) 4-methylsulfonylbenzoate
CID 18081225
methyl 5-fluorosulfonylisoquinoline-1-carboxylate
CID 154832167
(5-hydroxynaphthalen-1-yl) benzoate
CID 646429
(5-hydroxynaphthalen-1-yl) 4-chlorobenzoate
CID 7313966
(3-methyl-2-pyridin-2-yloxyphenyl) 4-methylbenzoate
CID 122204207
[8-(4-methylbenzoyl)oxynaphthalen-1-yl] 4-methylbenzoate
CID 137412907
(8-formyl-5-methoxynaphthalen-1-yl) benzoate
CID 12653578
(2,3-dimethylphenyl) 4-fluorobenzoate
CID 837549
(2,6-dimethylphenyl) 4-(dimethylsulfamoyl)benzoate
CID 4310062
naphthalen-1-yl 4-(2-methylpropoxy)benzoate
CID 23011607

Frequently Asked Questions

What is the IUPAC name of (1-methylisoquinolin-5-yl) 4-fluorosulfonylbenzoate?
The IUPAC name of (1-methylisoquinolin-5-yl) 4-fluorosulfonylbenzoate (CID 125468764) is (1-methylisoquinolin-5-yl) 4-fluorosulfonylbenzoate.
What is the SMILES notation for (1-methylisoquinolin-5-yl) 4-fluorosulfonylbenzoate?
The canonical SMILES for (1-methylisoquinolin-5-yl) 4-fluorosulfonylbenzoate is Cc1nccc2c(OC(=O)c3ccc(S(=O)(=O)F)cc3)cccc12.
What is the InChIKey of (1-methylisoquinolin-5-yl) 4-fluorosulfonylbenzoate?
The InChIKey is JDVCVJUBHPTJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO4S/c1-11-14-3-2-4-16(15(14)9-10-19-11)23-17(20)12-5-7-13(8-6-12)24(18,21)22/h2-10H,1H3.
What are the key properties of (1-methylisoquinolin-5-yl) 4-fluorosulfonylbenzoate?
(1-methylisoquinolin-5-yl) 4-fluorosulfonylbenzoate has a molecular weight of 345.35 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylisoquinolin-5-yl) 4-fluorosulfonylbenzoate is sourced from PubChem (CID 125468764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).