5,5-bis(benzenesulfonyl)-5-fluoro-4-(4-methoxyphenyl)pentan-2-one

C24H23FO6S2 — CID 142707158

IUPAC5,5-bis(benzenesulfonyl)-5-fluoro-4-(4-methoxyphenyl)pentan-2-one
SMILESCOc1ccc(C(CC(C)=O)C(F)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H23FO6S2/c1-18(26)17-23(19-13-15-20(31-2)16-14-19)24(25,32(27,28)21-9-5-3-6-10-21)33(29,30)22-11-7-4-8-12-22/h3-16,23H,17H2,1-2H3
InChIKeyRCBVHRAOKJWNSB-UHFFFAOYSA-N
MW490.57 g/mol
LogP4.33
Rot. Bonds9

About 5,5-bis(benzenesulfonyl)-5-fluoro-4-(4-methoxyphenyl)pentan-2-one

5,5-bis(benzenesulfonyl)-5-fluoro-4-(4-methoxyphenyl)pentan-2-one (PubChem CID 142707158) has the molecular formula C24H23FO6S2 and a molecular weight of 490.57 g/mol. Its IUPAC name is 5,5-bis(benzenesulfonyl)-5-fluoro-4-(4-methoxyphenyl)pentan-2-one.

Molecular Properties

Compound Name5,5-bis(benzenesulfonyl)-5-fluoro-4-(4-methoxyphenyl)pentan-2-one
PubChem CID142707158
Molecular FormulaC24H23FO6S2
Molecular Weight490.57 g/mol
Exact Mass490.09
IUPAC Name5,5-bis(benzenesulfonyl)-5-fluoro-4-(4-methoxyphenyl)pentan-2-one
SMILESCOc1ccc(C(CC(C)=O)C(F)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H23FO6S2/c1-18(26)17-23(19-13-15-20(31-2)16-14-19)24(25,32(27,28)21-9-5-3-6-10-21)33(29,30)22-11-7-4-8-12-22/h3-16,23H,17H2,1-2H3
InChIKeyRCBVHRAOKJWNSB-UHFFFAOYSA-N
XLogP4.33
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[4-(4-Methoxyphenyl)phenyl]sulfonylphenyl]ethanoic acid
CID 44479199
1-(Benzyloxy)-4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}benzene
CID 146026050
3-(Benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenyl-1-propanone
CID 3135155
2-(Benzenesulfonylmethyl)-5-(4-methoxyphenyl)cyclohexane-1,3-dione
CID 2768907
3-(4-Methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1-phenyl-1-propanone
CID 2884084
(+/-)-2-[2-(4''-Methoxy-biphenyl-4-sulfonyl)phenyl]propionic Acid
CID 44479703
(E)-3-(4-Methoxyphenyl)-1-(4-(methylsulfonyl)phenyl)-2-phenylprop-2-en-1-one
CID 46934099
(Z)-3-(4-Methoxyphenyl)-1-(4-(methylsulfonyl)phenyl)-2-phenylprop-2-en-1-one
CID 46934100
2-[2-[4-[4-(2-Fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetic acid
CID 71602247
2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetic acid
CID 71602251
2-[2-[4-(4-Methoxyphenyl)phenyl]sulfonylphenyl]pentanedioic acid
CID 145967022
2-Fluoro-1-methoxy-4-[2-[4-(methylsulfonyl)phenyl]phenyl]benzene
CID 10546170

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(benzenesulfonyl)-5-fluoro-4-(4-methoxyphenyl)pentan-2-one?
The IUPAC name of 5,5-bis(benzenesulfonyl)-5-fluoro-4-(4-methoxyphenyl)pentan-2-one (CID 142707158) is 5,5-bis(benzenesulfonyl)-5-fluoro-4-(4-methoxyphenyl)pentan-2-one.
What is the SMILES notation for 5,5-bis(benzenesulfonyl)-5-fluoro-4-(4-methoxyphenyl)pentan-2-one?
The canonical SMILES for 5,5-bis(benzenesulfonyl)-5-fluoro-4-(4-methoxyphenyl)pentan-2-one is COc1ccc(C(CC(C)=O)C(F)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 5,5-bis(benzenesulfonyl)-5-fluoro-4-(4-methoxyphenyl)pentan-2-one?
The InChIKey is RCBVHRAOKJWNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FO6S2/c1-18(26)17-23(19-13-15-20(31-2)16-14-19)24(25,32(27,28)21-9-5-3-6-10-21)33(29,30)22-11-7-4-8-12-22/h3-16,23H,17H2,1-2H3.
What are the key properties of 5,5-bis(benzenesulfonyl)-5-fluoro-4-(4-methoxyphenyl)pentan-2-one?
5,5-bis(benzenesulfonyl)-5-fluoro-4-(4-methoxyphenyl)pentan-2-one has a molecular weight of 490.57 g/mol, XLogP of 4.33, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(benzenesulfonyl)-5-fluoro-4-(4-methoxyphenyl)pentan-2-one is sourced from PubChem (CID 142707158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).