2-[4-[(4-phenacylsulfonylphenyl)methyl]phenyl]sulfonyl-1-phenylethanone

C29H24O6S2 — CID 4607170

IUPAC2-[4-[(4-phenacylsulfonylphenyl)methyl]phenyl]sulfonyl-1-phenylethanone
SMILESO=C(CS(=O)(=O)c1ccc(Cc2ccc(S(=O)(=O)CC(=O)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C29H24O6S2/c30-28(24-7-3-1-4-8-24)20-36(32,33)26-15-11-22(12-16-26)19-23-13-17-27(18-14-23)37(34,35)21-29(31)25-9-5-2-6-10-25/h1-18H,19-21H2
InChIKeyXPXUTWPTRWVJNX-UHFFFAOYSA-N
MW532.64 g/mol
LogP4.59
Rot. Bonds10

About 2-[4-[(4-phenacylsulfonylphenyl)methyl]phenyl]sulfonyl-1-phenylethanone

2-[4-[(4-phenacylsulfonylphenyl)methyl]phenyl]sulfonyl-1-phenylethanone (PubChem CID 4607170) has the molecular formula C29H24O6S2 and a molecular weight of 532.64 g/mol. Its IUPAC name is 2-[4-[(4-phenacylsulfonylphenyl)methyl]phenyl]sulfonyl-1-phenylethanone.

Molecular Properties

Compound Name2-[4-[(4-phenacylsulfonylphenyl)methyl]phenyl]sulfonyl-1-phenylethanone
PubChem CID4607170
Molecular FormulaC29H24O6S2
Molecular Weight532.64 g/mol
Exact Mass532.10
IUPAC Name2-[4-[(4-phenacylsulfonylphenyl)methyl]phenyl]sulfonyl-1-phenylethanone
SMILESO=C(CS(=O)(=O)c1ccc(Cc2ccc(S(=O)(=O)CC(=O)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C29H24O6S2/c30-28(24-7-3-1-4-8-24)20-36(32,33)26-15-11-22(12-16-26)19-23-13-17-27(18-14-23)37(34,35)21-29(31)25-9-5-2-6-10-25/h1-18H,19-21H2
InChIKeyXPXUTWPTRWVJNX-UHFFFAOYSA-N
XLogP4.59
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-bromophenyl)sulfonyl-1-phenylethanone
CID 765822
2-(benzenesulfonyl)-1-phenylethanone;fluoroform
CID 175573425
1-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylethanone
CID 102266574
2-(4-nitrophenyl)sulfonyl-1-phenylethanone
CID 11088058
2-(4-methoxyphenyl)sulfonyl-1-phenylethanone
CID 10334404
1-phenyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethanone
CID 175018322
3-(benzenesulfonyl)-2-oxopropanoic acid
CID 91929914
2-(3-bromophenyl)sulfonyl-1-phenylethanone
CID 64635813
2-(benzenesulfonyl)-1-(3-bromophenyl)ethanone
CID 62917038
sodium 2-oxo-2-phenylethanesulfonate
CID 23684703
2-(4-bromophenyl)sulfonyl-1-(4-ethylphenyl)ethanone
CID 64643722
lithium 2-(4-benzoylphenyl)sulfonylacetate
CID 139892196

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-phenacylsulfonylphenyl)methyl]phenyl]sulfonyl-1-phenylethanone?
The IUPAC name of 2-[4-[(4-phenacylsulfonylphenyl)methyl]phenyl]sulfonyl-1-phenylethanone (CID 4607170) is 2-[4-[(4-phenacylsulfonylphenyl)methyl]phenyl]sulfonyl-1-phenylethanone.
What is the SMILES notation for 2-[4-[(4-phenacylsulfonylphenyl)methyl]phenyl]sulfonyl-1-phenylethanone?
The canonical SMILES for 2-[4-[(4-phenacylsulfonylphenyl)methyl]phenyl]sulfonyl-1-phenylethanone is O=C(CS(=O)(=O)c1ccc(Cc2ccc(S(=O)(=O)CC(=O)c3ccccc3)cc2)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[(4-phenacylsulfonylphenyl)methyl]phenyl]sulfonyl-1-phenylethanone?
The InChIKey is XPXUTWPTRWVJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O6S2/c30-28(24-7-3-1-4-8-24)20-36(32,33)26-15-11-22(12-16-26)19-23-13-17-27(18-14-23)37(34,35)21-29(31)25-9-5-2-6-10-25/h1-18H,19-21H2.
What are the key properties of 2-[4-[(4-phenacylsulfonylphenyl)methyl]phenyl]sulfonyl-1-phenylethanone?
2-[4-[(4-phenacylsulfonylphenyl)methyl]phenyl]sulfonyl-1-phenylethanone has a molecular weight of 532.64 g/mol, XLogP of 4.59, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-phenacylsulfonylphenyl)methyl]phenyl]sulfonyl-1-phenylethanone is sourced from PubChem (CID 4607170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).