2-[1-(4-chlorophenyl)sulfonyloctyl]-1,4-difluorobenzene

C20H23ClF2O2S — CID 23028834

IUPAC2-[1-(4-chlorophenyl)sulfonyloctyl]-1,4-difluorobenzene
SMILESCCCCCCCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClF2O2S/c1-2-3-4-5-6-7-20(18-14-16(22)10-13-19(18)23)26(24,25)17-11-8-15(21)9-12-17/h8-14,20H,2-7H2,1H3
InChIKeyLMBYGWGFJWYRER-UHFFFAOYSA-N
MW400.92 g/mol
LogP6.49
Rot. Bonds9

About 2-[1-(4-chlorophenyl)sulfonyloctyl]-1,4-difluorobenzene

2-[1-(4-chlorophenyl)sulfonyloctyl]-1,4-difluorobenzene (PubChem CID 23028834) has the molecular formula C20H23ClF2O2S and a molecular weight of 400.92 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)sulfonyloctyl]-1,4-difluorobenzene.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)sulfonyloctyl]-1,4-difluorobenzene
PubChem CID23028834
Molecular FormulaC20H23ClF2O2S
Molecular Weight400.92 g/mol
Exact Mass400.11
IUPAC Name2-[1-(4-chlorophenyl)sulfonyloctyl]-1,4-difluorobenzene
SMILESCCCCCCCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClF2O2S/c1-2-3-4-5-6-7-20(18-14-16(22)10-13-19(18)23)26(24,25)17-11-8-15(21)9-12-17/h8-14,20H,2-7H2,1H3
InChIKeyLMBYGWGFJWYRER-UHFFFAOYSA-N
XLogP6.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.92
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[1-(4-chlorophenyl)sulfonyloctyl]-1,4-difluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)sulfonyloctyl]-1,4-difluorobenzene?
The IUPAC name of 2-[1-(4-chlorophenyl)sulfonyloctyl]-1,4-difluorobenzene (CID 23028834) is 2-[1-(4-chlorophenyl)sulfonyloctyl]-1,4-difluorobenzene.
What is the SMILES notation for 2-[1-(4-chlorophenyl)sulfonyloctyl]-1,4-difluorobenzene?
The canonical SMILES for 2-[1-(4-chlorophenyl)sulfonyloctyl]-1,4-difluorobenzene is CCCCCCCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)sulfonyloctyl]-1,4-difluorobenzene?
The InChIKey is LMBYGWGFJWYRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF2O2S/c1-2-3-4-5-6-7-20(18-14-16(22)10-13-19(18)23)26(24,25)17-11-8-15(21)9-12-17/h8-14,20H,2-7H2,1H3.
What are the key properties of 2-[1-(4-chlorophenyl)sulfonyloctyl]-1,4-difluorobenzene?
2-[1-(4-chlorophenyl)sulfonyloctyl]-1,4-difluorobenzene has a molecular weight of 400.92 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)sulfonyloctyl]-1,4-difluorobenzene is sourced from PubChem (CID 23028834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).