2-[6-chloro-4-(2-chlorophenyl)-2-methylsulfonyloxyquinolin-3-yl]ethyl methanesulfonate

C19H17Cl2NO6S2 — CID 53318304

IUPAC2-[6-chloro-4-(2-chlorophenyl)-2-methylsulfonyloxyquinolin-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1c(OS(C)(=O)=O)nc2ccc(Cl)cc2c1-c1ccccc1Cl
InChIInChI=1S/C19H17Cl2NO6S2/c1-29(23,24)27-10-9-14-18(13-5-3-4-6-16(13)21)15-11-12(20)7-8-17(15)22-19(14)28-30(2,25)26/h3-8,11H,9-10H2,1-2H3
InChIKeyQVYJGDZOQFVFEJ-UHFFFAOYSA-N
MW490.39 g/mol
LogP4.07
Rot. Bonds7

About 2-[6-chloro-4-(2-chlorophenyl)-2-methylsulfonyloxyquinolin-3-yl]ethyl methanesulfonate

2-[6-chloro-4-(2-chlorophenyl)-2-methylsulfonyloxyquinolin-3-yl]ethyl methanesulfonate (PubChem CID 53318304) has the molecular formula C19H17Cl2NO6S2 and a molecular weight of 490.39 g/mol. Its IUPAC name is 2-[6-chloro-4-(2-chlorophenyl)-2-methylsulfonyloxyquinolin-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[6-chloro-4-(2-chlorophenyl)-2-methylsulfonyloxyquinolin-3-yl]ethyl methanesulfonate
PubChem CID53318304
Molecular FormulaC19H17Cl2NO6S2
Molecular Weight490.39 g/mol
Exact Mass488.99
IUPAC Name2-[6-chloro-4-(2-chlorophenyl)-2-methylsulfonyloxyquinolin-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1c(OS(C)(=O)=O)nc2ccc(Cl)cc2c1-c1ccccc1Cl
InChIInChI=1S/C19H17Cl2NO6S2/c1-29(23,24)27-10-9-14-18(13-5-3-4-6-16(13)21)15-11-12(20)7-8-17(15)22-19(14)28-30(2,25)26/h3-8,11H,9-10H2,1-2H3
InChIKeyQVYJGDZOQFVFEJ-UHFFFAOYSA-N
XLogP4.07
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[6-Chloro-4-(2-chlorophenyl)-2-methoxy-3-quinolyl]ethanol
CID 53320072
[3-[2-[Tert-butyl(diphenyl)silyl]ethyl]-6-chloro-4-(2-chlorophenyl)quinolin-2-yl] trifluoromethanesulfonate
CID 53318307
2-[2,6-Dichloro-4-(2-chlorophenyl)quinolin-3-yl]ethylmethanesulfonate
CID 53320275
[3-[2-[Tert-butyl(diphenyl)silyl]oxyethyl]-6-chloro-4-(2-chlorophenyl)-2-quinolyl] trifluoromethanesulfonate
CID 71589874
Ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinolin-3-yl]pentanoate
CID 59803949
[3-(8-Chloro-2-methylquinolin-4-yl)phenyl] trifluoromethanesulfonate
CID 87610701
7-Chloro-1,2,3,4-tetrahydroacridin-9-yl trifluoromethanesulfonate
CID 101884661
[2-(2-Chloro-6-methylphenyl)quinolin-6-yl] trifluoromethanesulfonate
CID 142825545
(6-Chloroquinolin-2-yl) 4-methylbenzenesulfonate
CID 135076417
Trifluoromethanesulfonic acid 1-(2-chlorophenyl)isoquinoline-3-yl ester
CID 10927190
(2-Chloro-3-methylquinolin-4-yl)methyl methanesulfonate
CID 89922470
1-[6-Chloro-4-[(2-chlorophenyl)methyl]-2-(2-methylpropyl)quinolin-3-yl]ethanol
CID 163682261

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-4-(2-chlorophenyl)-2-methylsulfonyloxyquinolin-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[6-chloro-4-(2-chlorophenyl)-2-methylsulfonyloxyquinolin-3-yl]ethyl methanesulfonate (CID 53318304) is 2-[6-chloro-4-(2-chlorophenyl)-2-methylsulfonyloxyquinolin-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[6-chloro-4-(2-chlorophenyl)-2-methylsulfonyloxyquinolin-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[6-chloro-4-(2-chlorophenyl)-2-methylsulfonyloxyquinolin-3-yl]ethyl methanesulfonate is CS(=O)(=O)OCCc1c(OS(C)(=O)=O)nc2ccc(Cl)cc2c1-c1ccccc1Cl.
What is the InChIKey of 2-[6-chloro-4-(2-chlorophenyl)-2-methylsulfonyloxyquinolin-3-yl]ethyl methanesulfonate?
The InChIKey is QVYJGDZOQFVFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO6S2/c1-29(23,24)27-10-9-14-18(13-5-3-4-6-16(13)21)15-11-12(20)7-8-17(15)22-19(14)28-30(2,25)26/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 2-[6-chloro-4-(2-chlorophenyl)-2-methylsulfonyloxyquinolin-3-yl]ethyl methanesulfonate?
2-[6-chloro-4-(2-chlorophenyl)-2-methylsulfonyloxyquinolin-3-yl]ethyl methanesulfonate has a molecular weight of 490.39 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-4-(2-chlorophenyl)-2-methylsulfonyloxyquinolin-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 53318304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).