4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]sulfonylmethyl]heptane-2,6-dione

C22H25FO5S — CID 70924329

IUPAC4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]sulfonylmethyl]heptane-2,6-dione
SMILESCC(=O)CC(CC(C)=O)CS(=O)(=O)c1ccc(COCc2ccc(F)cc2)cc1
InChIInChI=1S/C22H25FO5S/c1-16(24)11-20(12-17(2)25)15-29(26,27)22-9-5-19(6-10-22)14-28-13-18-3-7-21(23)8-4-18/h3-10,20H,11-15H2,1-2H3
InChIKeyQGXLJJVMWWSTAF-UHFFFAOYSA-N
MW420.50 g/mol
LogP3.89
Rot. Bonds11

About 4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]sulfonylmethyl]heptane-2,6-dione

4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]sulfonylmethyl]heptane-2,6-dione (PubChem CID 70924329) has the molecular formula C22H25FO5S and a molecular weight of 420.50 g/mol. Its IUPAC name is 4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]sulfonylmethyl]heptane-2,6-dione.

Molecular Properties

Compound Name4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]sulfonylmethyl]heptane-2,6-dione
PubChem CID70924329
Molecular FormulaC22H25FO5S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC Name4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]sulfonylmethyl]heptane-2,6-dione
SMILESCC(=O)CC(CC(C)=O)CS(=O)(=O)c1ccc(COCc2ccc(F)cc2)cc1
InChIInChI=1S/C22H25FO5S/c1-16(24)11-20(12-17(2)25)15-29(26,27)22-9-5-19(6-10-22)14-28-13-18-3-7-21(23)8-4-18/h3-10,20H,11-15H2,1-2H3
InChIKeyQGXLJJVMWWSTAF-UHFFFAOYSA-N
XLogP3.89
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoic acid
CID 28753239
1-[2-(bromomethyl)butylsulfonyl]-4-fluorobenzene
CID 65000282
1-ethoxy-3-(4-fluorophenyl)sulfonylpropan-2-ol
CID 64717111
(4-fluorophenyl)methyl acetate
CID 14793785
1-(4-fluorophenyl)sulfonyl-3-methoxy-3-methylbutan-2-ol
CID 114228870
2-[4-(2-ethylbutylsulfonyl)phenyl]acetic acid
CID 82926769
4-[(4-fluorophenyl)methyl]-5-methylhexan-2-one
CID 165032071
1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylethanol
CID 72829286
3-(4-fluorophenyl)sulfonyl-N,N-bis(2-methoxyethyl)-2-methylpropanamide
CID 71857042
1-(4-fluorophenyl)sulfonyl-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106993090
4-[(4-fluorophenyl)sulfonylmethyl]-2-methoxyphenol
CID 127244158
(4-fluorophenyl)methyl (2R)-2-aminopropanoate
CID 94254370

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]sulfonylmethyl]heptane-2,6-dione?
The IUPAC name of 4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]sulfonylmethyl]heptane-2,6-dione (CID 70924329) is 4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]sulfonylmethyl]heptane-2,6-dione.
What is the SMILES notation for 4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]sulfonylmethyl]heptane-2,6-dione?
The canonical SMILES for 4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]sulfonylmethyl]heptane-2,6-dione is CC(=O)CC(CC(C)=O)CS(=O)(=O)c1ccc(COCc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]sulfonylmethyl]heptane-2,6-dione?
The InChIKey is QGXLJJVMWWSTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FO5S/c1-16(24)11-20(12-17(2)25)15-29(26,27)22-9-5-19(6-10-22)14-28-13-18-3-7-21(23)8-4-18/h3-10,20H,11-15H2,1-2H3.
What are the key properties of 4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]sulfonylmethyl]heptane-2,6-dione?
4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]sulfonylmethyl]heptane-2,6-dione has a molecular weight of 420.50 g/mol, XLogP of 3.89, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]sulfonylmethyl]heptane-2,6-dione is sourced from PubChem (CID 70924329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).