1-methylsulfonylethanone;phosphane

C3H9O3PS — CID 175070717

IUPAC1-methylsulfonylethanone;phosphane
SMILESCC(=O)S(C)(=O)=O.P
InChIInChI=1S/C3H6O3S.H3P/c1-3(4)7(2,5)6;/h1-2H3;1H3
InChIKeyLRHZRQBQHPRQQI-UHFFFAOYSA-N
MW156.14 g/mol
LogP-0.36
Rot. Bonds

About 1-methylsulfonylethanone;phosphane

1-methylsulfonylethanone;phosphane (PubChem CID 175070717) has the molecular formula C3H9O3PS and a molecular weight of 156.14 g/mol. Its IUPAC name is 1-methylsulfonylethanone;phosphane.

Molecular Properties

Compound Name1-methylsulfonylethanone;phosphane
PubChem CID175070717
Molecular FormulaC3H9O3PS
Molecular Weight156.14 g/mol
Exact Mass156.00
IUPAC Name1-methylsulfonylethanone;phosphane
SMILESCC(=O)S(C)(=O)=O.P
InChIInChI=1S/C3H6O3S.H3P/c1-3(4)7(2,5)6;/h1-2H3;1H3
InChIKeyLRHZRQBQHPRQQI-UHFFFAOYSA-N
XLogP-0.36
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-(trimethyl-λ4-sulfanyl)ethanone
CID 90739524
methane;methylsulfonylmethane;propan-2-one
CID 169426360
methylsulfonylformyl fluoride
CID 175790736
methanesulfonamide;propan-2-one
CID 158339378
butane-2,3-dione;methylsulfonylsulfonylmethane
CID 158437729
silver bis(propan-2-one)
CID 71340648
1-(fluorosulfonimidoyl)ethanone
CID 177133753
acetamide;methanesulfonyl chloride
CID 158311793
methanesulfonic acid;methyl acetate
CID 172690689
copper(1+);methylsulfonylmethane;bromide
CID 175181305
acetic acid;sulfuric acid
CID 158118264
acetic acid;sulfuric acid
CID 157312003

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonylethanone;phosphane?
The IUPAC name of 1-methylsulfonylethanone;phosphane (CID 175070717) is 1-methylsulfonylethanone;phosphane.
What is the SMILES notation for 1-methylsulfonylethanone;phosphane?
The canonical SMILES for 1-methylsulfonylethanone;phosphane is CC(=O)S(C)(=O)=O.P.
What is the InChIKey of 1-methylsulfonylethanone;phosphane?
The InChIKey is LRHZRQBQHPRQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O3S.H3P/c1-3(4)7(2,5)6;/h1-2H3;1H3.
What are the key properties of 1-methylsulfonylethanone;phosphane?
1-methylsulfonylethanone;phosphane has a molecular weight of 156.14 g/mol, XLogP of -0.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonylethanone;phosphane is sourced from PubChem (CID 175070717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).