4-[4-[[4-(3-oxobutylsulfonyl)phenyl]methyl]phenyl]sulfonylbutan-2-one

C21H24O6S2 — CID 1121820

IUPAC4-[4-[[4-(3-oxobutylsulfonyl)phenyl]methyl]phenyl]sulfonylbutan-2-one
SMILESCC(=O)CCS(=O)(=O)c1ccc(Cc2ccc(S(=O)(=O)CCC(C)=O)cc2)cc1
InChIInChI=1S/C21H24O6S2/c1-16(22)11-13-28(24,25)20-7-3-18(4-8-20)15-19-5-9-21(10-6-19)29(26,27)14-12-17(2)23/h3-10H,11-15H2,1-2H3
InChIKeyPRHVLIQUGJDCPL-UHFFFAOYSA-N
MW436.55 g/mol
LogP2.78
Rot. Bonds10

About 4-[4-[[4-(3-oxobutylsulfonyl)phenyl]methyl]phenyl]sulfonylbutan-2-one

4-[4-[[4-(3-oxobutylsulfonyl)phenyl]methyl]phenyl]sulfonylbutan-2-one (PubChem CID 1121820) has the molecular formula C21H24O6S2 and a molecular weight of 436.55 g/mol. Its IUPAC name is 4-[4-[[4-(3-oxobutylsulfonyl)phenyl]methyl]phenyl]sulfonylbutan-2-one.

Molecular Properties

Compound Name4-[4-[[4-(3-oxobutylsulfonyl)phenyl]methyl]phenyl]sulfonylbutan-2-one
PubChem CID1121820
Molecular FormulaC21H24O6S2
Molecular Weight436.55 g/mol
Exact Mass436.10
IUPAC Name4-[4-[[4-(3-oxobutylsulfonyl)phenyl]methyl]phenyl]sulfonylbutan-2-one
SMILESCC(=O)CCS(=O)(=O)c1ccc(Cc2ccc(S(=O)(=O)CCC(C)=O)cc2)cc1
InChIInChI=1S/C21H24O6S2/c1-16(22)11-13-28(24,25)20-7-3-18(4-8-20)15-19-5-9-21(10-6-19)29(26,27)14-12-17(2)23/h3-10H,11-15H2,1-2H3
InChIKeyPRHVLIQUGJDCPL-UHFFFAOYSA-N
XLogP2.78
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(3-oxobutylsulfonyl)phenyl]methyl]phenyl]sulfonylbutan-2-one?
The IUPAC name of 4-[4-[[4-(3-oxobutylsulfonyl)phenyl]methyl]phenyl]sulfonylbutan-2-one (CID 1121820) is 4-[4-[[4-(3-oxobutylsulfonyl)phenyl]methyl]phenyl]sulfonylbutan-2-one.
What is the SMILES notation for 4-[4-[[4-(3-oxobutylsulfonyl)phenyl]methyl]phenyl]sulfonylbutan-2-one?
The canonical SMILES for 4-[4-[[4-(3-oxobutylsulfonyl)phenyl]methyl]phenyl]sulfonylbutan-2-one is CC(=O)CCS(=O)(=O)c1ccc(Cc2ccc(S(=O)(=O)CCC(C)=O)cc2)cc1.
What is the InChIKey of 4-[4-[[4-(3-oxobutylsulfonyl)phenyl]methyl]phenyl]sulfonylbutan-2-one?
The InChIKey is PRHVLIQUGJDCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6S2/c1-16(22)11-13-28(24,25)20-7-3-18(4-8-20)15-19-5-9-21(10-6-19)29(26,27)14-12-17(2)23/h3-10H,11-15H2,1-2H3.
What are the key properties of 4-[4-[[4-(3-oxobutylsulfonyl)phenyl]methyl]phenyl]sulfonylbutan-2-one?
4-[4-[[4-(3-oxobutylsulfonyl)phenyl]methyl]phenyl]sulfonylbutan-2-one has a molecular weight of 436.55 g/mol, XLogP of 2.78, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(3-oxobutylsulfonyl)phenyl]methyl]phenyl]sulfonylbutan-2-one is sourced from PubChem (CID 1121820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).