1-(2-oxopropylsulfonyl)propan-2-one

C6H10O4S — CID 21014717

IUPAC1-(2-oxopropylsulfonyl)propan-2-one
SMILESCC(=O)CS(=O)(=O)CC(C)=O
InChIInChI=1S/C6H10O4S/c1-5(7)3-11(9,10)4-6(2)8/h3-4H2,1-2H3
InChIKeyNJHHJAMMPONFEE-UHFFFAOYSA-N
MW178.21 g/mol
LogP-0.42
Rot. Bonds4

About 1-(2-oxopropylsulfonyl)propan-2-one

1-(2-oxopropylsulfonyl)propan-2-one (PubChem CID 21014717) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol. Its IUPAC name is 1-(2-oxopropylsulfonyl)propan-2-one.

Molecular Properties

Compound Name1-(2-oxopropylsulfonyl)propan-2-one
PubChem CID21014717
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Name1-(2-oxopropylsulfonyl)propan-2-one
SMILESCC(=O)CS(=O)(=O)CC(C)=O
InChIInChI=1S/C6H10O4S/c1-5(7)3-11(9,10)4-6(2)8/h3-4H2,1-2H3
InChIKeyNJHHJAMMPONFEE-UHFFFAOYSA-N
XLogP-0.42
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-oxopropylsulfonyl)propan-2-one?
The IUPAC name of 1-(2-oxopropylsulfonyl)propan-2-one (CID 21014717) is 1-(2-oxopropylsulfonyl)propan-2-one.
What is the SMILES notation for 1-(2-oxopropylsulfonyl)propan-2-one?
The canonical SMILES for 1-(2-oxopropylsulfonyl)propan-2-one is CC(=O)CS(=O)(=O)CC(C)=O.
What is the InChIKey of 1-(2-oxopropylsulfonyl)propan-2-one?
The InChIKey is NJHHJAMMPONFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S/c1-5(7)3-11(9,10)4-6(2)8/h3-4H2,1-2H3.
What are the key properties of 1-(2-oxopropylsulfonyl)propan-2-one?
1-(2-oxopropylsulfonyl)propan-2-one has a molecular weight of 178.21 g/mol, XLogP of -0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxopropylsulfonyl)propan-2-one is sourced from PubChem (CID 21014717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).