2-(benzenesulfonylmethylsulfonyl)-1-phenylpropan-1-one

C16H16O5S2 — CID 11187289

IUPAC2-(benzenesulfonylmethylsulfonyl)-1-phenylpropan-1-one
SMILESCC(C(=O)c1ccccc1)S(=O)(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16O5S2/c1-13(16(17)14-8-4-2-5-9-14)22(18,19)12-23(20,21)15-10-6-3-7-11-15/h2-11,13H,12H2,1H3
InChIKeyDVMLYMFWKPYSQO-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.10
Rot. Bonds6

About 2-(benzenesulfonylmethylsulfonyl)-1-phenylpropan-1-one

2-(benzenesulfonylmethylsulfonyl)-1-phenylpropan-1-one (PubChem CID 11187289) has the molecular formula C16H16O5S2 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-(benzenesulfonylmethylsulfonyl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-(benzenesulfonylmethylsulfonyl)-1-phenylpropan-1-one
PubChem CID11187289
Molecular FormulaC16H16O5S2
Molecular Weight352.43 g/mol
Exact Mass352.04
IUPAC Name2-(benzenesulfonylmethylsulfonyl)-1-phenylpropan-1-one
SMILESCC(C(=O)c1ccccc1)S(=O)(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16O5S2/c1-13(16(17)14-8-4-2-5-9-14)22(18,19)12-23(20,21)15-10-6-3-7-11-15/h2-11,13H,12H2,1H3
InChIKeyDVMLYMFWKPYSQO-UHFFFAOYSA-N
XLogP2.10
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethylsulfonyl)-1-phenylpropan-1-one?
The IUPAC name of 2-(benzenesulfonylmethylsulfonyl)-1-phenylpropan-1-one (CID 11187289) is 2-(benzenesulfonylmethylsulfonyl)-1-phenylpropan-1-one.
What is the SMILES notation for 2-(benzenesulfonylmethylsulfonyl)-1-phenylpropan-1-one?
The canonical SMILES for 2-(benzenesulfonylmethylsulfonyl)-1-phenylpropan-1-one is CC(C(=O)c1ccccc1)S(=O)(=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonylmethylsulfonyl)-1-phenylpropan-1-one?
The InChIKey is DVMLYMFWKPYSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5S2/c1-13(16(17)14-8-4-2-5-9-14)22(18,19)12-23(20,21)15-10-6-3-7-11-15/h2-11,13H,12H2,1H3.
What are the key properties of 2-(benzenesulfonylmethylsulfonyl)-1-phenylpropan-1-one?
2-(benzenesulfonylmethylsulfonyl)-1-phenylpropan-1-one has a molecular weight of 352.43 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethylsulfonyl)-1-phenylpropan-1-one is sourced from PubChem (CID 11187289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).