4,4-bis(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one

C29H25FO6S2 — CID 135060809

IUPAC4,4-bis(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one
SMILESCOc1ccc(C(=O)CC(c2ccccc2)C(F)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H25FO6S2/c1-36-24-19-17-23(18-20-24)28(31)21-27(22-11-5-2-6-12-22)29(30,37(32,33)25-13-7-3-8-14-25)38(34,35)26-15-9-4-10-16-26/h2-20,27H,21H2,1H3
InChIKeyZXGJWYVDSMPIDX-UHFFFAOYSA-N
MW552.65 g/mol
LogP5.62
Rot. Bonds10

About 4,4-bis(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one

4,4-bis(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one (PubChem CID 135060809) has the molecular formula C29H25FO6S2 and a molecular weight of 552.65 g/mol. Its IUPAC name is 4,4-bis(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one.

Molecular Properties

Compound Name4,4-bis(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one
PubChem CID135060809
Molecular FormulaC29H25FO6S2
Molecular Weight552.65 g/mol
Exact Mass552.11
IUPAC Name4,4-bis(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one
SMILESCOc1ccc(C(=O)CC(c2ccccc2)C(F)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H25FO6S2/c1-36-24-19-17-23(18-20-24)28(31)21-27(22-11-5-2-6-12-22)29(30,37(32,33)25-13-7-3-8-14-25)38(34,35)26-15-9-4-10-16-26/h2-20,27H,21H2,1H3
InChIKeyZXGJWYVDSMPIDX-UHFFFAOYSA-N
XLogP5.62
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.65
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4'-Methoxy-2-(phenylsulfonyl)acetophenone
CID 4271571
Methanone, (4-(4-(methylsulfonyl)phenoxy)phenyl)phenyl-
CID 514878
3-(Benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenyl-1-propanone
CID 3135155
(E)-2-(4-fluorophenyl)sulfanyl-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
CID 24957424
3-(4-Methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1-phenyl-1-propanone
CID 2884084
1-(4-Hydroxyphenyl)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanone
CID 2888409
1-(4-Methoxyphenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanone
CID 3552700
(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
(E)-3-(4-bromophenyl)-2-(4-fluorophenyl)sulfonyl-1-(4-methoxyphenyl)prop-2-en-1-one
CID 52943264
3-(4-Methoxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one
CID 11727777
3-(4-Methoxyphenyl)-1-(4-methoxyphenyl)-3-phenylsulphanylpropan-1-one
CID 53494870

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one?
The IUPAC name of 4,4-bis(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one (CID 135060809) is 4,4-bis(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one.
What is the SMILES notation for 4,4-bis(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one?
The canonical SMILES for 4,4-bis(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one is COc1ccc(C(=O)CC(c2ccccc2)C(F)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4,4-bis(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one?
The InChIKey is ZXGJWYVDSMPIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FO6S2/c1-36-24-19-17-23(18-20-24)28(31)21-27(22-11-5-2-6-12-22)29(30,37(32,33)25-13-7-3-8-14-25)38(34,35)26-15-9-4-10-16-26/h2-20,27H,21H2,1H3.
What are the key properties of 4,4-bis(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one?
4,4-bis(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one has a molecular weight of 552.65 g/mol, XLogP of 5.62, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one is sourced from PubChem (CID 135060809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).