3-(benzenesulfonyl)-4-methoxybutan-2-one

C11H14O4S — CID 5323939

IUPAC3-(benzenesulfonyl)-4-methoxybutan-2-one
SMILESCOCC(C(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O4S/c1-9(12)11(8-15-2)16(13,14)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3
InChIKeyCWOPIDPRISTRAV-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.06
Rot. Bonds5

About 3-(benzenesulfonyl)-4-methoxybutan-2-one

3-(benzenesulfonyl)-4-methoxybutan-2-one (PubChem CID 5323939) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4-methoxybutan-2-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4-methoxybutan-2-one
PubChem CID5323939
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name3-(benzenesulfonyl)-4-methoxybutan-2-one
SMILESCOCC(C(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O4S/c1-9(12)11(8-15-2)16(13,14)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3
InChIKeyCWOPIDPRISTRAV-UHFFFAOYSA-N
XLogP1.06
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl phenylsulfonyl acetate
CID 555619
1-(Phenylsulfonyl)pinacolone
CID 4592745
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
Sulfone, 2-acetoxypropyl phenyl
CID 538760
1-(Phenylsulfonyl)butan-2-one
CID 11031155
Phenylsulfonylacetone
CID 735827
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
2-(2-(Phenylsulfonyl)ethyl)oxirane
CID 11356304
5-Benzenesulfonylpentan-2-one
CID 345621
2-[(Phenylsulfonyl)methyl]oxirane
CID 11356071
2-Ethoxyethylsulfonylbenzene
CID 44377531

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-4-methoxybutan-2-one?
The IUPAC name of 3-(benzenesulfonyl)-4-methoxybutan-2-one (CID 5323939) is 3-(benzenesulfonyl)-4-methoxybutan-2-one.
What is the SMILES notation for 3-(benzenesulfonyl)-4-methoxybutan-2-one?
The canonical SMILES for 3-(benzenesulfonyl)-4-methoxybutan-2-one is COCC(C(C)=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-4-methoxybutan-2-one?
The InChIKey is CWOPIDPRISTRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-9(12)11(8-15-2)16(13,14)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-4-methoxybutan-2-one?
3-(benzenesulfonyl)-4-methoxybutan-2-one has a molecular weight of 242.30 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-4-methoxybutan-2-one is sourced from PubChem (CID 5323939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).