(2-chloroquinolin-3-yl)methyl 4-(difluoromethylsulfonyl)benzoate

C18H12ClF2NO4S — CID 9457780

IUPAC(2-chloroquinolin-3-yl)methyl 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(OCc1cc2ccccc2nc1Cl)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C18H12ClF2NO4S/c19-16-13(9-12-3-1-2-4-15(12)22-16)10-26-17(23)11-5-7-14(8-6-11)27(24,25)18(20)21/h1-9,18H,10H2
InChIKeyCSGLFJNRQDZMMY-UHFFFAOYSA-N
MW411.81 g/mol
LogP4.24
Rot. Bonds5

About (2-chloroquinolin-3-yl)methyl 4-(difluoromethylsulfonyl)benzoate

(2-chloroquinolin-3-yl)methyl 4-(difluoromethylsulfonyl)benzoate (PubChem CID 9457780) has the molecular formula C18H12ClF2NO4S and a molecular weight of 411.81 g/mol. Its IUPAC name is (2-chloroquinolin-3-yl)methyl 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name(2-chloroquinolin-3-yl)methyl 4-(difluoromethylsulfonyl)benzoate
PubChem CID9457780
Molecular FormulaC18H12ClF2NO4S
Molecular Weight411.81 g/mol
Exact Mass411.01
IUPAC Name(2-chloroquinolin-3-yl)methyl 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(OCc1cc2ccccc2nc1Cl)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C18H12ClF2NO4S/c19-16-13(9-12-3-1-2-4-15(12)22-16)10-26-17(23)11-5-7-14(8-6-11)27(24,25)18(20)21/h1-9,18H,10H2
InChIKeyCSGLFJNRQDZMMY-UHFFFAOYSA-N
XLogP4.24
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.81
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloroquinolin-3-yl)methyl 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of (2-chloroquinolin-3-yl)methyl 4-(difluoromethylsulfonyl)benzoate (CID 9457780) is (2-chloroquinolin-3-yl)methyl 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for (2-chloroquinolin-3-yl)methyl 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for (2-chloroquinolin-3-yl)methyl 4-(difluoromethylsulfonyl)benzoate is O=C(OCc1cc2ccccc2nc1Cl)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of (2-chloroquinolin-3-yl)methyl 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is CSGLFJNRQDZMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2NO4S/c19-16-13(9-12-3-1-2-4-15(12)22-16)10-26-17(23)11-5-7-14(8-6-11)27(24,25)18(20)21/h1-9,18H,10H2.
What are the key properties of (2-chloroquinolin-3-yl)methyl 4-(difluoromethylsulfonyl)benzoate?
(2-chloroquinolin-3-yl)methyl 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 411.81 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloroquinolin-3-yl)methyl 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 9457780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).