2-(benzenesulfonyl)-1-(4-methoxyphenyl)-2-phenylsulfanylethanone

C21H18O4S2 — CID 175249791

IUPAC2-(benzenesulfonyl)-1-(4-methoxyphenyl)-2-phenylsulfanylethanone
SMILESCOc1ccc(C(=O)C(Sc2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H18O4S2/c1-25-17-14-12-16(13-15-17)20(22)21(26-18-8-4-2-5-9-18)27(23,24)19-10-6-3-7-11-19/h2-15,21H,1H3
InChIKeyJIBGPZDNNUQKFV-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.47
Rot. Bonds7

About 2-(benzenesulfonyl)-1-(4-methoxyphenyl)-2-phenylsulfanylethanone

2-(benzenesulfonyl)-1-(4-methoxyphenyl)-2-phenylsulfanylethanone (PubChem CID 175249791) has the molecular formula C21H18O4S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-(4-methoxyphenyl)-2-phenylsulfanylethanone.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-(4-methoxyphenyl)-2-phenylsulfanylethanone
PubChem CID175249791
Molecular FormulaC21H18O4S2
Molecular Weight398.51 g/mol
Exact Mass398.06
IUPAC Name2-(benzenesulfonyl)-1-(4-methoxyphenyl)-2-phenylsulfanylethanone
SMILESCOc1ccc(C(=O)C(Sc2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H18O4S2/c1-25-17-14-12-16(13-15-17)20(22)21(26-18-8-4-2-5-9-18)27(23,24)19-10-6-3-7-11-19/h2-15,21H,1H3
InChIKeyJIBGPZDNNUQKFV-UHFFFAOYSA-N
XLogP4.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(benzenesulfonyl)-1-(4-methoxyphenyl)butan-1-one
CID 10734330
3-(benzenesulfonyl)-4-(4-methoxyphenyl)-4-oxobutanenitrile
CID 10991107
(2R)-1-(4-methoxyphenyl)-2-(4-phenylphenoxy)propan-1-one
CID 2571565
3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 2885001
(3S)-3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 1187637
(2S)-2-(4-methoxyphenyl)sulfanyl-1,4-diphenylbutane-1,4-dione
CID 1471338
1-[benzenesulfonyl(phenyl)methyl]-4-methoxybenzene
CID 101481324
3-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 3135155
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
N-[(2S)-1-(4-methoxyphenyl)-3-methyl-1-oxo-3-phenylbutan-2-yl]-4-methylbenzenesulfonamide
CID 132583319
2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 102585480
1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-phenylpropan-1-one
CID 2884181

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-(4-methoxyphenyl)-2-phenylsulfanylethanone?
The IUPAC name of 2-(benzenesulfonyl)-1-(4-methoxyphenyl)-2-phenylsulfanylethanone (CID 175249791) is 2-(benzenesulfonyl)-1-(4-methoxyphenyl)-2-phenylsulfanylethanone.
What is the SMILES notation for 2-(benzenesulfonyl)-1-(4-methoxyphenyl)-2-phenylsulfanylethanone?
The canonical SMILES for 2-(benzenesulfonyl)-1-(4-methoxyphenyl)-2-phenylsulfanylethanone is COc1ccc(C(=O)C(Sc2ccccc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-(benzenesulfonyl)-1-(4-methoxyphenyl)-2-phenylsulfanylethanone?
The InChIKey is JIBGPZDNNUQKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O4S2/c1-25-17-14-12-16(13-15-17)20(22)21(26-18-8-4-2-5-9-18)27(23,24)19-10-6-3-7-11-19/h2-15,21H,1H3.
What are the key properties of 2-(benzenesulfonyl)-1-(4-methoxyphenyl)-2-phenylsulfanylethanone?
2-(benzenesulfonyl)-1-(4-methoxyphenyl)-2-phenylsulfanylethanone has a molecular weight of 398.51 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-(4-methoxyphenyl)-2-phenylsulfanylethanone is sourced from PubChem (CID 175249791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).