(2-methylquinolin-8-yl) 3-fluoro-4-methylbenzenesulfonate

C17H14FNO3S — CID 39621410

IUPAC(2-methylquinolin-8-yl) 3-fluoro-4-methylbenzenesulfonate
SMILESCc1ccc2cccc(OS(=O)(=O)c3ccc(C)c(F)c3)c2n1
InChIInChI=1S/C17H14FNO3S/c1-11-6-9-14(10-15(11)18)23(20,21)22-16-5-3-4-13-8-7-12(2)19-17(13)16/h3-10H,1-2H3
InChIKeyRJKQYLNVCMMQMC-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.76
Rot. Bonds3

About (2-methylquinolin-8-yl) 3-fluoro-4-methylbenzenesulfonate

(2-methylquinolin-8-yl) 3-fluoro-4-methylbenzenesulfonate (PubChem CID 39621410) has the molecular formula C17H14FNO3S and a molecular weight of 331.37 g/mol. Its IUPAC name is (2-methylquinolin-8-yl) 3-fluoro-4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-methylquinolin-8-yl) 3-fluoro-4-methylbenzenesulfonate
PubChem CID39621410
Molecular FormulaC17H14FNO3S
Molecular Weight331.37 g/mol
Exact Mass331.07
IUPAC Name(2-methylquinolin-8-yl) 3-fluoro-4-methylbenzenesulfonate
SMILESCc1ccc2cccc(OS(=O)(=O)c3ccc(C)c(F)c3)c2n1
InChIInChI=1S/C17H14FNO3S/c1-11-6-9-14(10-15(11)18)23(20,21)22-16-5-3-4-13-8-7-12(2)19-17(13)16/h3-10H,1-2H3
InChIKeyRJKQYLNVCMMQMC-UHFFFAOYSA-N
XLogP3.76
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-methylquinolin-8-yl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate
CID 52746582
(2-methylquinolin-8-yl) 2-fluorobenzenesulfonate
CID 31391529
(2-methylquinolin-8-yl) 5-iodo-2-methylbenzenesulfonate
CID 21240209
(2-methylquinolin-8-yl) 2-methylbenzenesulfonate
CID 2280505
(2-methylquinolin-8-yl) pyridine-3-sulfonate
CID 60548894
(2-methylquinolin-8-yl) 2,3-dimethyl-5-nitrobenzenesulfonate
CID 26528996
(2-methylquinolin-8-yl) 2-bromobenzenesulfonate
CID 31391550
(2-methylquinolin-8-yl) 8-methylquinoline-5-sulfonate
CID 52565528
(2-methylquinolin-8-yl) 3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonate
CID 60620724
(2-methylquinolin-8-yl) 4-chloro-2-nitrobenzenesulfonate
CID 52567644
(2-methylquinolin-8-yl) 5-bromo-2-ethoxybenzenesulfonate
CID 91669650
4-fluoro-3-methyl-N-(2-methylquinolin-8-yl)benzenesulfonamide
CID 110734172

Frequently Asked Questions

What is the IUPAC name of (2-methylquinolin-8-yl) 3-fluoro-4-methylbenzenesulfonate?
The IUPAC name of (2-methylquinolin-8-yl) 3-fluoro-4-methylbenzenesulfonate (CID 39621410) is (2-methylquinolin-8-yl) 3-fluoro-4-methylbenzenesulfonate.
What is the SMILES notation for (2-methylquinolin-8-yl) 3-fluoro-4-methylbenzenesulfonate?
The canonical SMILES for (2-methylquinolin-8-yl) 3-fluoro-4-methylbenzenesulfonate is Cc1ccc2cccc(OS(=O)(=O)c3ccc(C)c(F)c3)c2n1.
What is the InChIKey of (2-methylquinolin-8-yl) 3-fluoro-4-methylbenzenesulfonate?
The InChIKey is RJKQYLNVCMMQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO3S/c1-11-6-9-14(10-15(11)18)23(20,21)22-16-5-3-4-13-8-7-12(2)19-17(13)16/h3-10H,1-2H3.
What are the key properties of (2-methylquinolin-8-yl) 3-fluoro-4-methylbenzenesulfonate?
(2-methylquinolin-8-yl) 3-fluoro-4-methylbenzenesulfonate has a molecular weight of 331.37 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylquinolin-8-yl) 3-fluoro-4-methylbenzenesulfonate is sourced from PubChem (CID 39621410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).