2-[2,6-dichloro-4-(2-chlorophenyl)quinolin-3-yl]ethyl methanesulfonate

C18H14Cl3NO3S — CID 53320275

IUPAC2-[2,6-dichloro-4-(2-chlorophenyl)quinolin-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1c(Cl)nc2ccc(Cl)cc2c1-c1ccccc1Cl
InChIInChI=1S/C18H14Cl3NO3S/c1-26(23,24)25-9-8-13-17(12-4-2-3-5-15(12)20)14-10-11(19)6-7-16(14)22-18(13)21/h2-7,10H,8-9H2,1H3
InChIKeyYNYGEAIDLGXWTM-UHFFFAOYSA-N
MW430.74 g/mol
LogP5.38
Rot. Bonds5

About 2-[2,6-dichloro-4-(2-chlorophenyl)quinolin-3-yl]ethyl methanesulfonate

2-[2,6-dichloro-4-(2-chlorophenyl)quinolin-3-yl]ethyl methanesulfonate (PubChem CID 53320275) has the molecular formula C18H14Cl3NO3S and a molecular weight of 430.74 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-(2-chlorophenyl)quinolin-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2,6-dichloro-4-(2-chlorophenyl)quinolin-3-yl]ethyl methanesulfonate
PubChem CID53320275
Molecular FormulaC18H14Cl3NO3S
Molecular Weight430.74 g/mol
Exact Mass428.98
IUPAC Name2-[2,6-dichloro-4-(2-chlorophenyl)quinolin-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1c(Cl)nc2ccc(Cl)cc2c1-c1ccccc1Cl
InChIInChI=1S/C18H14Cl3NO3S/c1-26(23,24)25-9-8-13-17(12-4-2-3-5-15(12)20)14-10-11(19)6-7-16(14)22-18(13)21/h2-7,10H,8-9H2,1H3
InChIKeyYNYGEAIDLGXWTM-UHFFFAOYSA-N
XLogP5.38
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.74
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-(2-chlorophenyl)quinolin-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[2,6-dichloro-4-(2-chlorophenyl)quinolin-3-yl]ethyl methanesulfonate (CID 53320275) is 2-[2,6-dichloro-4-(2-chlorophenyl)quinolin-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[2,6-dichloro-4-(2-chlorophenyl)quinolin-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[2,6-dichloro-4-(2-chlorophenyl)quinolin-3-yl]ethyl methanesulfonate is CS(=O)(=O)OCCc1c(Cl)nc2ccc(Cl)cc2c1-c1ccccc1Cl.
What is the InChIKey of 2-[2,6-dichloro-4-(2-chlorophenyl)quinolin-3-yl]ethyl methanesulfonate?
The InChIKey is YNYGEAIDLGXWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl3NO3S/c1-26(23,24)25-9-8-13-17(12-4-2-3-5-15(12)20)14-10-11(19)6-7-16(14)22-18(13)21/h2-7,10H,8-9H2,1H3.
What are the key properties of 2-[2,6-dichloro-4-(2-chlorophenyl)quinolin-3-yl]ethyl methanesulfonate?
2-[2,6-dichloro-4-(2-chlorophenyl)quinolin-3-yl]ethyl methanesulfonate has a molecular weight of 430.74 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-4-(2-chlorophenyl)quinolin-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 53320275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).