1-[4-[4-(2-oxopropylsulfonyl)phenoxy]phenyl]sulfonylpropan-2-one

C18H18O7S2 — CID 1121815

IUPAC1-[4-[4-(2-oxopropylsulfonyl)phenoxy]phenyl]sulfonylpropan-2-one
SMILESCC(=O)CS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)CC(C)=O)cc2)cc1
InChIInChI=1S/C18H18O7S2/c1-13(19)11-26(21,22)17-7-3-15(4-8-17)25-16-5-9-18(10-6-16)27(23,24)12-14(2)20/h3-10H,11-12H2,1-2H3
InChIKeyZTAJMNFNNJDTDD-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.20
Rot. Bonds8

About 1-[4-[4-(2-oxopropylsulfonyl)phenoxy]phenyl]sulfonylpropan-2-one

1-[4-[4-(2-oxopropylsulfonyl)phenoxy]phenyl]sulfonylpropan-2-one (PubChem CID 1121815) has the molecular formula C18H18O7S2 and a molecular weight of 410.47 g/mol. Its IUPAC name is 1-[4-[4-(2-oxopropylsulfonyl)phenoxy]phenyl]sulfonylpropan-2-one.

Molecular Properties

Compound Name1-[4-[4-(2-oxopropylsulfonyl)phenoxy]phenyl]sulfonylpropan-2-one
PubChem CID1121815
Molecular FormulaC18H18O7S2
Molecular Weight410.47 g/mol
Exact Mass410.05
IUPAC Name1-[4-[4-(2-oxopropylsulfonyl)phenoxy]phenyl]sulfonylpropan-2-one
SMILESCC(=O)CS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)CC(C)=O)cc2)cc1
InChIInChI=1S/C18H18O7S2/c1-13(19)11-26(21,22)17-7-3-15(4-8-17)25-16-5-9-18(10-6-16)27(23,24)12-14(2)20/h3-10H,11-12H2,1-2H3
InChIKeyZTAJMNFNNJDTDD-UHFFFAOYSA-N
XLogP2.20
TPSA111.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-oxopropylsulfonyl)phenoxy]phenyl]sulfonylpropan-2-one?
The IUPAC name of 1-[4-[4-(2-oxopropylsulfonyl)phenoxy]phenyl]sulfonylpropan-2-one (CID 1121815) is 1-[4-[4-(2-oxopropylsulfonyl)phenoxy]phenyl]sulfonylpropan-2-one.
What is the SMILES notation for 1-[4-[4-(2-oxopropylsulfonyl)phenoxy]phenyl]sulfonylpropan-2-one?
The canonical SMILES for 1-[4-[4-(2-oxopropylsulfonyl)phenoxy]phenyl]sulfonylpropan-2-one is CC(=O)CS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)CC(C)=O)cc2)cc1.
What is the InChIKey of 1-[4-[4-(2-oxopropylsulfonyl)phenoxy]phenyl]sulfonylpropan-2-one?
The InChIKey is ZTAJMNFNNJDTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O7S2/c1-13(19)11-26(21,22)17-7-3-15(4-8-17)25-16-5-9-18(10-6-16)27(23,24)12-14(2)20/h3-10H,11-12H2,1-2H3.
What are the key properties of 1-[4-[4-(2-oxopropylsulfonyl)phenoxy]phenyl]sulfonylpropan-2-one?
1-[4-[4-(2-oxopropylsulfonyl)phenoxy]phenyl]sulfonylpropan-2-one has a molecular weight of 410.47 g/mol, XLogP of 2.20, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-oxopropylsulfonyl)phenoxy]phenyl]sulfonylpropan-2-one is sourced from PubChem (CID 1121815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).