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

C16H12FNO5S2 — CID 125467952

IUPAC(1-methylisoquinolin-5-yl) 4-fluorosulfonylbenzenesulfonate
SMILESCc1nccc2c(OS(=O)(=O)c3ccc(S(=O)(=O)F)cc3)cccc12
InChIInChI=1S/C16H12FNO5S2/c1-11-14-3-2-4-16(15(14)9-10-18-11)23-25(21,22)13-7-5-12(6-8-13)24(17,19)20/h2-10H,1H3
InChIKeyMUOFKUPDSYJZOU-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.97
Rot. Bonds4

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

(1-methylisoquinolin-5-yl) 4-fluorosulfonylbenzenesulfonate (PubChem CID 125467952) has the molecular formula C16H12FNO5S2 and a molecular weight of 381.41 g/mol. Its IUPAC name is (1-methylisoquinolin-5-yl) 4-fluorosulfonylbenzenesulfonate.

Molecular Properties

Compound Name(1-methylisoquinolin-5-yl) 4-fluorosulfonylbenzenesulfonate
PubChem CID125467952
Molecular FormulaC16H12FNO5S2
Molecular Weight381.41 g/mol
Exact Mass381.01
IUPAC Name(1-methylisoquinolin-5-yl) 4-fluorosulfonylbenzenesulfonate
SMILESCc1nccc2c(OS(=O)(=O)c3ccc(S(=O)(=O)F)cc3)cccc12
InChIInChI=1S/C16H12FNO5S2/c1-11-14-3-2-4-16(15(14)9-10-18-11)23-25(21,22)13-7-5-12(6-8-13)24(17,19)20/h2-10H,1H3
InChIKeyMUOFKUPDSYJZOU-UHFFFAOYSA-N
XLogP2.97
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1-methylisoquinolin-5-yl) 4-fluorosulfonylbenzoate
CID 125468764
[4-(3-methylpyrazol-1-yl)quinolin-8-yl] 4-methylbenzenesulfonate
CID 24827279
4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonic acid
CID 22352898
(5-methylsulfonyloxynaphthalen-1-yl) methanesulfonate
CID 7314056
5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylisoquinoline
CID 125474383
[8-[(4-fluorobenzoyl)amino]quinolin-5-yl] 4-methylbenzenesulfonate
CID 138976021
(2-methylphenyl) 4-methylsulfonylbenzenesulfonate
CID 39977497
quinolin-8-yl 4-iodobenzenesulfonate
CID 2295266
(2-methylphenyl) 4-sulfamoylbenzenesulfonate
CID 26526951
(6-chloroquinolin-4-yl) 4-ethoxybenzenesulfonate
CID 71671351
7-fluoro-3,3-dimethyl-4-[2-(1-methylisoquinolin-5-yl)oxyacetyl]-1H-quinoxalin-2-one
CID 67179548
[5-[(2-methoxyphenyl)methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate
CID 10311269

Frequently Asked Questions

What is the IUPAC name of (1-methylisoquinolin-5-yl) 4-fluorosulfonylbenzenesulfonate?
The IUPAC name of (1-methylisoquinolin-5-yl) 4-fluorosulfonylbenzenesulfonate (CID 125467952) is (1-methylisoquinolin-5-yl) 4-fluorosulfonylbenzenesulfonate.
What is the SMILES notation for (1-methylisoquinolin-5-yl) 4-fluorosulfonylbenzenesulfonate?
The canonical SMILES for (1-methylisoquinolin-5-yl) 4-fluorosulfonylbenzenesulfonate is Cc1nccc2c(OS(=O)(=O)c3ccc(S(=O)(=O)F)cc3)cccc12.
What is the InChIKey of (1-methylisoquinolin-5-yl) 4-fluorosulfonylbenzenesulfonate?
The InChIKey is MUOFKUPDSYJZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO5S2/c1-11-14-3-2-4-16(15(14)9-10-18-11)23-25(21,22)13-7-5-12(6-8-13)24(17,19)20/h2-10H,1H3.
What are the key properties of (1-methylisoquinolin-5-yl) 4-fluorosulfonylbenzenesulfonate?
(1-methylisoquinolin-5-yl) 4-fluorosulfonylbenzenesulfonate has a molecular weight of 381.41 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylisoquinolin-5-yl) 4-fluorosulfonylbenzenesulfonate is sourced from PubChem (CID 125467952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).