4-fluoro-1-methylsulfonyl-2-[1-[3-[3-(trifluoromethyl)phenyl]sulfonylbutoxy]ethyl]benzene

C20H22F4O5S2 — CID 123504582

IUPAC4-fluoro-1-methylsulfonyl-2-[1-[3-[3-(trifluoromethyl)phenyl]sulfonylbutoxy]ethyl]benzene
SMILESCC(OCCC(C)S(=O)(=O)c1cccc(C(F)(F)F)c1)c1cc(F)ccc1S(C)(=O)=O
InChIInChI=1S/C20H22F4O5S2/c1-13(31(27,28)17-6-4-5-15(11-17)20(22,23)24)9-10-29-14(2)18-12-16(21)7-8-19(18)30(3,25)26/h4-8,11-14H,9-10H2,1-3H3
InChIKeyAVRGJRWIWQRBQB-UHFFFAOYSA-N
MW482.52 g/mol
LogP4.58
Rot. Bonds8

About 4-fluoro-1-methylsulfonyl-2-[1-[3-[3-(trifluoromethyl)phenyl]sulfonylbutoxy]ethyl]benzene

4-fluoro-1-methylsulfonyl-2-[1-[3-[3-(trifluoromethyl)phenyl]sulfonylbutoxy]ethyl]benzene (PubChem CID 123504582) has the molecular formula C20H22F4O5S2 and a molecular weight of 482.52 g/mol. Its IUPAC name is 4-fluoro-1-methylsulfonyl-2-[1-[3-[3-(trifluoromethyl)phenyl]sulfonylbutoxy]ethyl]benzene.

Molecular Properties

Compound Name4-fluoro-1-methylsulfonyl-2-[1-[3-[3-(trifluoromethyl)phenyl]sulfonylbutoxy]ethyl]benzene
PubChem CID123504582
Molecular FormulaC20H22F4O5S2
Molecular Weight482.52 g/mol
Exact Mass482.08
IUPAC Name4-fluoro-1-methylsulfonyl-2-[1-[3-[3-(trifluoromethyl)phenyl]sulfonylbutoxy]ethyl]benzene
SMILESCC(OCCC(C)S(=O)(=O)c1cccc(C(F)(F)F)c1)c1cc(F)ccc1S(C)(=O)=O
InChIInChI=1S/C20H22F4O5S2/c1-13(31(27,28)17-6-4-5-15(11-17)20(22,23)24)9-10-29-14(2)18-12-16(21)7-8-19(18)30(3,25)26/h4-8,11-14H,9-10H2,1-3H3
InChIKeyAVRGJRWIWQRBQB-UHFFFAOYSA-N
XLogP4.58
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-methylsulfonyl-2-[1-[3-[3-(trifluoromethyl)phenyl]sulfonylbutoxy]ethyl]benzene?
The IUPAC name of 4-fluoro-1-methylsulfonyl-2-[1-[3-[3-(trifluoromethyl)phenyl]sulfonylbutoxy]ethyl]benzene (CID 123504582) is 4-fluoro-1-methylsulfonyl-2-[1-[3-[3-(trifluoromethyl)phenyl]sulfonylbutoxy]ethyl]benzene.
What is the SMILES notation for 4-fluoro-1-methylsulfonyl-2-[1-[3-[3-(trifluoromethyl)phenyl]sulfonylbutoxy]ethyl]benzene?
The canonical SMILES for 4-fluoro-1-methylsulfonyl-2-[1-[3-[3-(trifluoromethyl)phenyl]sulfonylbutoxy]ethyl]benzene is CC(OCCC(C)S(=O)(=O)c1cccc(C(F)(F)F)c1)c1cc(F)ccc1S(C)(=O)=O.
What is the InChIKey of 4-fluoro-1-methylsulfonyl-2-[1-[3-[3-(trifluoromethyl)phenyl]sulfonylbutoxy]ethyl]benzene?
The InChIKey is AVRGJRWIWQRBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4O5S2/c1-13(31(27,28)17-6-4-5-15(11-17)20(22,23)24)9-10-29-14(2)18-12-16(21)7-8-19(18)30(3,25)26/h4-8,11-14H,9-10H2,1-3H3.
What are the key properties of 4-fluoro-1-methylsulfonyl-2-[1-[3-[3-(trifluoromethyl)phenyl]sulfonylbutoxy]ethyl]benzene?
4-fluoro-1-methylsulfonyl-2-[1-[3-[3-(trifluoromethyl)phenyl]sulfonylbutoxy]ethyl]benzene has a molecular weight of 482.52 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-methylsulfonyl-2-[1-[3-[3-(trifluoromethyl)phenyl]sulfonylbutoxy]ethyl]benzene is sourced from PubChem (CID 123504582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).