3-(benzenesulfonyl)-1,2-bis(4-fluorophenyl)propan-1-one

C21H16F2O3S — CID 122231061

IUPAC3-(benzenesulfonyl)-1,2-bis(4-fluorophenyl)propan-1-one
SMILESO=C(c1ccc(F)cc1)C(CS(=O)(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C21H16F2O3S/c22-17-10-6-15(7-11-17)20(21(24)16-8-12-18(23)13-9-16)14-27(25,26)19-4-2-1-3-5-19/h1-13,20H,14H2
InChIKeyNLAOIWHBMVEGBE-UHFFFAOYSA-N
MW386.42 g/mol
LogP4.41
Rot. Bonds6

About 3-(benzenesulfonyl)-1,2-bis(4-fluorophenyl)propan-1-one

3-(benzenesulfonyl)-1,2-bis(4-fluorophenyl)propan-1-one (PubChem CID 122231061) has the molecular formula C21H16F2O3S and a molecular weight of 386.42 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1,2-bis(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1,2-bis(4-fluorophenyl)propan-1-one
PubChem CID122231061
Molecular FormulaC21H16F2O3S
Molecular Weight386.42 g/mol
Exact Mass386.08
IUPAC Name3-(benzenesulfonyl)-1,2-bis(4-fluorophenyl)propan-1-one
SMILESO=C(c1ccc(F)cc1)C(CS(=O)(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C21H16F2O3S/c22-17-10-6-15(7-11-17)20(21(24)16-8-12-18(23)13-9-16)14-27(25,26)19-4-2-1-3-5-19/h1-13,20H,14H2
InChIKeyNLAOIWHBMVEGBE-UHFFFAOYSA-N
XLogP4.41
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(benzenesulfonyl)-1-(4-fluorophenyl)ethanol
CID 12920544
(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoic acid
CID 28753239
1-(benzenesulfonyl)-3-(4-fluorophenyl)sulfanylpropan-2-ol
CID 3799276
(2R)-1-(benzenesulfonyl)-3-(4-fluorophenyl)sulfanylpropan-2-ol
CID 1474072
1-[3-(benzenesulfonyl)prop-1-en-2-yl]-4-fluorobenzene
CID 14580172
1,4-bis(4-fluorophenyl)-2,3-diphenylbutane-1,4-dione
CID 70902431
(2R)-3-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 66972865
(3R)-4,4-bis(benzenesulfonyl)-3-(4-fluorophenyl)-1-phenylbutan-1-one
CID 132524867
[2-(benzenesulfonyl)-1-fluoroethyl]benzene
CID 72723300
2-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]acetamide
CID 78761130
N-[1-(4-fluorophenyl)ethyl]-N-methylbenzenesulfonamide
CID 47096598
(2S)-1-(4-fluorophenyl)-2-phenyl-3-piperazine-1,4-diium-1-ylpropan-1-one
CID 7033475

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1,2-bis(4-fluorophenyl)propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1,2-bis(4-fluorophenyl)propan-1-one (CID 122231061) is 3-(benzenesulfonyl)-1,2-bis(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1,2-bis(4-fluorophenyl)propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1,2-bis(4-fluorophenyl)propan-1-one is O=C(c1ccc(F)cc1)C(CS(=O)(=O)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 3-(benzenesulfonyl)-1,2-bis(4-fluorophenyl)propan-1-one?
The InChIKey is NLAOIWHBMVEGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2O3S/c22-17-10-6-15(7-11-17)20(21(24)16-8-12-18(23)13-9-16)14-27(25,26)19-4-2-1-3-5-19/h1-13,20H,14H2.
What are the key properties of 3-(benzenesulfonyl)-1,2-bis(4-fluorophenyl)propan-1-one?
3-(benzenesulfonyl)-1,2-bis(4-fluorophenyl)propan-1-one has a molecular weight of 386.42 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1,2-bis(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 122231061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).