4-[3-[4-(4-fluorophenyl)sulfonylphenyl]sulfanylphenyl]-4-methoxyoxane

C24H23FO4S2 — CID 19106777

IUPAC4-[3-[4-(4-fluorophenyl)sulfonylphenyl]sulfanylphenyl]-4-methoxyoxane
SMILESCOC1(c2cccc(Sc3ccc(S(=O)(=O)c4ccc(F)cc4)cc3)c2)CCOCC1
InChIInChI=1S/C24H23FO4S2/c1-28-24(13-15-29-16-14-24)18-3-2-4-21(17-18)30-20-7-11-23(12-8-20)31(26,27)22-9-5-19(25)6-10-22/h2-12,17H,13-16H2,1H3
InChIKeyGKHXFJMTBJOLPF-UHFFFAOYSA-N
MW458.58 g/mol
LogP5.46
Rot. Bonds6

About 4-[3-[4-(4-fluorophenyl)sulfonylphenyl]sulfanylphenyl]-4-methoxyoxane

4-[3-[4-(4-fluorophenyl)sulfonylphenyl]sulfanylphenyl]-4-methoxyoxane (PubChem CID 19106777) has the molecular formula C24H23FO4S2 and a molecular weight of 458.58 g/mol. Its IUPAC name is 4-[3-[4-(4-fluorophenyl)sulfonylphenyl]sulfanylphenyl]-4-methoxyoxane.

Molecular Properties

Compound Name4-[3-[4-(4-fluorophenyl)sulfonylphenyl]sulfanylphenyl]-4-methoxyoxane
PubChem CID19106777
Molecular FormulaC24H23FO4S2
Molecular Weight458.58 g/mol
Exact Mass458.10
IUPAC Name4-[3-[4-(4-fluorophenyl)sulfonylphenyl]sulfanylphenyl]-4-methoxyoxane
SMILESCOC1(c2cccc(Sc3ccc(S(=O)(=O)c4ccc(F)cc4)cc3)c2)CCOCC1
InChIInChI=1S/C24H23FO4S2/c1-28-24(13-15-29-16-14-24)18-3-2-4-21(17-18)30-20-7-11-23(12-8-20)31(26,27)22-9-5-19(25)6-10-22/h2-12,17H,13-16H2,1H3
InChIKeyGKHXFJMTBJOLPF-UHFFFAOYSA-N
XLogP5.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(4-fluorophenyl)sulfonylphenyl]sulfanylphenyl]-4-methoxyoxane?
The IUPAC name of 4-[3-[4-(4-fluorophenyl)sulfonylphenyl]sulfanylphenyl]-4-methoxyoxane (CID 19106777) is 4-[3-[4-(4-fluorophenyl)sulfonylphenyl]sulfanylphenyl]-4-methoxyoxane.
What is the SMILES notation for 4-[3-[4-(4-fluorophenyl)sulfonylphenyl]sulfanylphenyl]-4-methoxyoxane?
The canonical SMILES for 4-[3-[4-(4-fluorophenyl)sulfonylphenyl]sulfanylphenyl]-4-methoxyoxane is COC1(c2cccc(Sc3ccc(S(=O)(=O)c4ccc(F)cc4)cc3)c2)CCOCC1.
What is the InChIKey of 4-[3-[4-(4-fluorophenyl)sulfonylphenyl]sulfanylphenyl]-4-methoxyoxane?
The InChIKey is GKHXFJMTBJOLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FO4S2/c1-28-24(13-15-29-16-14-24)18-3-2-4-21(17-18)30-20-7-11-23(12-8-20)31(26,27)22-9-5-19(25)6-10-22/h2-12,17H,13-16H2,1H3.
What are the key properties of 4-[3-[4-(4-fluorophenyl)sulfonylphenyl]sulfanylphenyl]-4-methoxyoxane?
4-[3-[4-(4-fluorophenyl)sulfonylphenyl]sulfanylphenyl]-4-methoxyoxane has a molecular weight of 458.58 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(4-fluorophenyl)sulfonylphenyl]sulfanylphenyl]-4-methoxyoxane is sourced from PubChem (CID 19106777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).