2-[2-(4-chloro-2-fluorophenyl)ethyl]-1-(4-methylphenyl)sulfonylnaphthalene

C25H20ClFO2S — CID 142470179

IUPAC2-[2-(4-chloro-2-fluorophenyl)ethyl]-1-(4-methylphenyl)sulfonylnaphthalene
SMILESCc1ccc(S(=O)(=O)c2c(CCc3ccc(Cl)cc3F)ccc3ccccc23)cc1
InChIInChI=1S/C25H20ClFO2S/c1-17-6-14-22(15-7-17)30(28,29)25-20(10-8-18-4-2-3-5-23(18)25)11-9-19-12-13-21(26)16-24(19)27/h2-8,10,12-16H,9,11H2,1H3
InChIKeyXXMMZYZYHBZRAA-UHFFFAOYSA-N
MW438.95 g/mol
LogP6.56
Rot. Bonds5

About 2-[2-(4-chloro-2-fluorophenyl)ethyl]-1-(4-methylphenyl)sulfonylnaphthalene

2-[2-(4-chloro-2-fluorophenyl)ethyl]-1-(4-methylphenyl)sulfonylnaphthalene (PubChem CID 142470179) has the molecular formula C25H20ClFO2S and a molecular weight of 438.95 g/mol. Its IUPAC name is 2-[2-(4-chloro-2-fluorophenyl)ethyl]-1-(4-methylphenyl)sulfonylnaphthalene.

Molecular Properties

Compound Name2-[2-(4-chloro-2-fluorophenyl)ethyl]-1-(4-methylphenyl)sulfonylnaphthalene
PubChem CID142470179
Molecular FormulaC25H20ClFO2S
Molecular Weight438.95 g/mol
Exact Mass438.09
IUPAC Name2-[2-(4-chloro-2-fluorophenyl)ethyl]-1-(4-methylphenyl)sulfonylnaphthalene
SMILESCc1ccc(S(=O)(=O)c2c(CCc3ccc(Cl)cc3F)ccc3ccccc23)cc1
InChIInChI=1S/C25H20ClFO2S/c1-17-6-14-22(15-7-17)30(28,29)25-20(10-8-18-4-2-3-5-23(18)25)11-9-19-12-13-21(26)16-24(19)27/h2-8,10,12-16H,9,11H2,1H3
InChIKeyXXMMZYZYHBZRAA-UHFFFAOYSA-N
XLogP6.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.95
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-2-fluorophenyl)ethyl]-1-(4-methylphenyl)sulfonylnaphthalene?
The IUPAC name of 2-[2-(4-chloro-2-fluorophenyl)ethyl]-1-(4-methylphenyl)sulfonylnaphthalene (CID 142470179) is 2-[2-(4-chloro-2-fluorophenyl)ethyl]-1-(4-methylphenyl)sulfonylnaphthalene.
What is the SMILES notation for 2-[2-(4-chloro-2-fluorophenyl)ethyl]-1-(4-methylphenyl)sulfonylnaphthalene?
The canonical SMILES for 2-[2-(4-chloro-2-fluorophenyl)ethyl]-1-(4-methylphenyl)sulfonylnaphthalene is Cc1ccc(S(=O)(=O)c2c(CCc3ccc(Cl)cc3F)ccc3ccccc23)cc1.
What is the InChIKey of 2-[2-(4-chloro-2-fluorophenyl)ethyl]-1-(4-methylphenyl)sulfonylnaphthalene?
The InChIKey is XXMMZYZYHBZRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFO2S/c1-17-6-14-22(15-7-17)30(28,29)25-20(10-8-18-4-2-3-5-23(18)25)11-9-19-12-13-21(26)16-24(19)27/h2-8,10,12-16H,9,11H2,1H3.
What are the key properties of 2-[2-(4-chloro-2-fluorophenyl)ethyl]-1-(4-methylphenyl)sulfonylnaphthalene?
2-[2-(4-chloro-2-fluorophenyl)ethyl]-1-(4-methylphenyl)sulfonylnaphthalene has a molecular weight of 438.95 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-2-fluorophenyl)ethyl]-1-(4-methylphenyl)sulfonylnaphthalene is sourced from PubChem (CID 142470179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).