3-(3,5-dichlorophenyl)sulfinyl-4-(3,4-difluorophenyl)-8-fluoroquinoline

C21H10Cl2F3NOS — CID 70287123

IUPAC3-(3,5-dichlorophenyl)sulfinyl-4-(3,4-difluorophenyl)-8-fluoroquinoline
SMILESO=S(c1cc(Cl)cc(Cl)c1)c1cnc2c(F)cccc2c1-c1ccc(F)c(F)c1
InChIInChI=1S/C21H10Cl2F3NOS/c22-12-7-13(23)9-14(8-12)29(28)19-10-27-21-15(2-1-3-17(21)25)20(19)11-4-5-16(24)18(26)6-11/h1-10H
InChIKeySOICAOPRLRYCKW-UHFFFAOYSA-N
MW452.28 g/mol
LogP6.79
Rot. Bonds3

About 3-(3,5-dichlorophenyl)sulfinyl-4-(3,4-difluorophenyl)-8-fluoroquinoline

3-(3,5-dichlorophenyl)sulfinyl-4-(3,4-difluorophenyl)-8-fluoroquinoline (PubChem CID 70287123) has the molecular formula C21H10Cl2F3NOS and a molecular weight of 452.28 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)sulfinyl-4-(3,4-difluorophenyl)-8-fluoroquinoline.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)sulfinyl-4-(3,4-difluorophenyl)-8-fluoroquinoline
PubChem CID70287123
Molecular FormulaC21H10Cl2F3NOS
Molecular Weight452.28 g/mol
Exact Mass450.98
IUPAC Name3-(3,5-dichlorophenyl)sulfinyl-4-(3,4-difluorophenyl)-8-fluoroquinoline
SMILESO=S(c1cc(Cl)cc(Cl)c1)c1cnc2c(F)cccc2c1-c1ccc(F)c(F)c1
InChIInChI=1S/C21H10Cl2F3NOS/c22-12-7-13(23)9-14(8-12)29(28)19-10-27-21-15(2-1-3-17(21)25)20(19)11-4-5-16(24)18(26)6-11/h1-10H
InChIKeySOICAOPRLRYCKW-UHFFFAOYSA-N
XLogP6.79
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.28
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)sulfinyl-4-(3,4-difluorophenyl)-8-fluoroquinoline?
The IUPAC name of 3-(3,5-dichlorophenyl)sulfinyl-4-(3,4-difluorophenyl)-8-fluoroquinoline (CID 70287123) is 3-(3,5-dichlorophenyl)sulfinyl-4-(3,4-difluorophenyl)-8-fluoroquinoline.
What is the SMILES notation for 3-(3,5-dichlorophenyl)sulfinyl-4-(3,4-difluorophenyl)-8-fluoroquinoline?
The canonical SMILES for 3-(3,5-dichlorophenyl)sulfinyl-4-(3,4-difluorophenyl)-8-fluoroquinoline is O=S(c1cc(Cl)cc(Cl)c1)c1cnc2c(F)cccc2c1-c1ccc(F)c(F)c1.
What is the InChIKey of 3-(3,5-dichlorophenyl)sulfinyl-4-(3,4-difluorophenyl)-8-fluoroquinoline?
The InChIKey is SOICAOPRLRYCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10Cl2F3NOS/c22-12-7-13(23)9-14(8-12)29(28)19-10-27-21-15(2-1-3-17(21)25)20(19)11-4-5-16(24)18(26)6-11/h1-10H.
What are the key properties of 3-(3,5-dichlorophenyl)sulfinyl-4-(3,4-difluorophenyl)-8-fluoroquinoline?
3-(3,5-dichlorophenyl)sulfinyl-4-(3,4-difluorophenyl)-8-fluoroquinoline has a molecular weight of 452.28 g/mol, XLogP of 6.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)sulfinyl-4-(3,4-difluorophenyl)-8-fluoroquinoline is sourced from PubChem (CID 70287123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).