(2-chloro-6-methoxyquinolin-3-yl)methyl methanesulfonate

C12H12ClNO4S — CID 46838693

IUPAC(2-chloro-6-methoxyquinolin-3-yl)methyl methanesulfonate
SMILESCOc1ccc2nc(Cl)c(COS(C)(=O)=O)cc2c1
InChIInChI=1S/C12H12ClNO4S/c1-17-10-3-4-11-8(6-10)5-9(12(13)14-11)7-18-19(2,15)16/h3-6H,7H2,1-2H3
InChIKeyXBGSCHJWLRJQNT-UHFFFAOYSA-N
MW301.75 g/mol
LogP2.37
Rot. Bonds4

About (2-chloro-6-methoxyquinolin-3-yl)methyl methanesulfonate

(2-chloro-6-methoxyquinolin-3-yl)methyl methanesulfonate (PubChem CID 46838693) has the molecular formula C12H12ClNO4S and a molecular weight of 301.75 g/mol. Its IUPAC name is (2-chloro-6-methoxyquinolin-3-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(2-chloro-6-methoxyquinolin-3-yl)methyl methanesulfonate
PubChem CID46838693
Molecular FormulaC12H12ClNO4S
Molecular Weight301.75 g/mol
Exact Mass301.02
IUPAC Name(2-chloro-6-methoxyquinolin-3-yl)methyl methanesulfonate
SMILESCOc1ccc2nc(Cl)c(COS(C)(=O)=O)cc2c1
InChIInChI=1S/C12H12ClNO4S/c1-17-10-3-4-11-8(6-10)5-9(12(13)14-11)7-18-19(2,15)16/h3-6H,7H2,1-2H3
InChIKeyXBGSCHJWLRJQNT-UHFFFAOYSA-N
XLogP2.37
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-Chloro-6-methoxy-4-methylquinoline
CID 224788
2,4-Dichloro-6-methoxyquinoline
CID 948356
6-Methoxyquinaldine
CID 70648
6-Ethoxy-2-methylquinoline
CID 81118
2-Chloro-3-(chloromethyl)-7-methoxyquinoline
CID 2512529
2-Chloro-7-methoxyquinoline-3-methanol
CID 828415
4-Chloro-6-methoxyquinoline
CID 228348
3,9-Dichloro-7-methoxyacridine
CID 66577
4-Chloro-6-methoxy-2-methylquinoline
CID 610114
2-Chloro-8-methoxyquinoline
CID 3585267
2-Chloro-6,7-dimethoxy-3-phenylquinoline
CID 2794462
9-Ethenylsulfonyl-2,7-dimethoxyacridine
CID 395402

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-methoxyquinolin-3-yl)methyl methanesulfonate?
The IUPAC name of (2-chloro-6-methoxyquinolin-3-yl)methyl methanesulfonate (CID 46838693) is (2-chloro-6-methoxyquinolin-3-yl)methyl methanesulfonate.
What is the SMILES notation for (2-chloro-6-methoxyquinolin-3-yl)methyl methanesulfonate?
The canonical SMILES for (2-chloro-6-methoxyquinolin-3-yl)methyl methanesulfonate is COc1ccc2nc(Cl)c(COS(C)(=O)=O)cc2c1.
What is the InChIKey of (2-chloro-6-methoxyquinolin-3-yl)methyl methanesulfonate?
The InChIKey is XBGSCHJWLRJQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4S/c1-17-10-3-4-11-8(6-10)5-9(12(13)14-11)7-18-19(2,15)16/h3-6H,7H2,1-2H3.
What are the key properties of (2-chloro-6-methoxyquinolin-3-yl)methyl methanesulfonate?
(2-chloro-6-methoxyquinolin-3-yl)methyl methanesulfonate has a molecular weight of 301.75 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-methoxyquinolin-3-yl)methyl methanesulfonate is sourced from PubChem (CID 46838693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).