1,3-difluoro-5-[3-(4-methylphenyl)sulfanyloxy-1-(4-methylsulfonylphenyl)propyl]benzene

C23H22F2O3S2 — CID 142988865

IUPAC1,3-difluoro-5-[3-(4-methylphenyl)sulfanyloxy-1-(4-methylsulfonylphenyl)propyl]benzene
SMILESCc1ccc(SOCCC(c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C23H22F2O3S2/c1-16-3-7-21(8-4-16)29-28-12-11-23(18-13-19(24)15-20(25)14-18)17-5-9-22(10-6-17)30(2,26)27/h3-10,13-15,23H,11-12H2,1-2H3
InChIKeyUTGBAIDQNPDHKA-UHFFFAOYSA-N
MW448.56 g/mol
LogP5.92
Rot. Bonds8

About 1,3-difluoro-5-[3-(4-methylphenyl)sulfanyloxy-1-(4-methylsulfonylphenyl)propyl]benzene

1,3-difluoro-5-[3-(4-methylphenyl)sulfanyloxy-1-(4-methylsulfonylphenyl)propyl]benzene (PubChem CID 142988865) has the molecular formula C23H22F2O3S2 and a molecular weight of 448.56 g/mol. Its IUPAC name is 1,3-difluoro-5-[3-(4-methylphenyl)sulfanyloxy-1-(4-methylsulfonylphenyl)propyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[3-(4-methylphenyl)sulfanyloxy-1-(4-methylsulfonylphenyl)propyl]benzene
PubChem CID142988865
Molecular FormulaC23H22F2O3S2
Molecular Weight448.56 g/mol
Exact Mass448.10
IUPAC Name1,3-difluoro-5-[3-(4-methylphenyl)sulfanyloxy-1-(4-methylsulfonylphenyl)propyl]benzene
SMILESCc1ccc(SOCCC(c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C23H22F2O3S2/c1-16-3-7-21(8-4-16)29-28-12-11-23(18-13-19(24)15-20(25)14-18)17-5-9-22(10-6-17)30(2,26)27/h3-10,13-15,23H,11-12H2,1-2H3
InChIKeyUTGBAIDQNPDHKA-UHFFFAOYSA-N
XLogP5.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[3-(4-methylphenyl)sulfanyloxy-1-(4-methylsulfonylphenyl)propyl]benzene?
The IUPAC name of 1,3-difluoro-5-[3-(4-methylphenyl)sulfanyloxy-1-(4-methylsulfonylphenyl)propyl]benzene (CID 142988865) is 1,3-difluoro-5-[3-(4-methylphenyl)sulfanyloxy-1-(4-methylsulfonylphenyl)propyl]benzene.
What is the SMILES notation for 1,3-difluoro-5-[3-(4-methylphenyl)sulfanyloxy-1-(4-methylsulfonylphenyl)propyl]benzene?
The canonical SMILES for 1,3-difluoro-5-[3-(4-methylphenyl)sulfanyloxy-1-(4-methylsulfonylphenyl)propyl]benzene is Cc1ccc(SOCCC(c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)cc1.
What is the InChIKey of 1,3-difluoro-5-[3-(4-methylphenyl)sulfanyloxy-1-(4-methylsulfonylphenyl)propyl]benzene?
The InChIKey is UTGBAIDQNPDHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2O3S2/c1-16-3-7-21(8-4-16)29-28-12-11-23(18-13-19(24)15-20(25)14-18)17-5-9-22(10-6-17)30(2,26)27/h3-10,13-15,23H,11-12H2,1-2H3.
What are the key properties of 1,3-difluoro-5-[3-(4-methylphenyl)sulfanyloxy-1-(4-methylsulfonylphenyl)propyl]benzene?
1,3-difluoro-5-[3-(4-methylphenyl)sulfanyloxy-1-(4-methylsulfonylphenyl)propyl]benzene has a molecular weight of 448.56 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[3-(4-methylphenyl)sulfanyloxy-1-(4-methylsulfonylphenyl)propyl]benzene is sourced from PubChem (CID 142988865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).