2-[1-(benzenesulfonyl)ethyl]-2H-furan-5-one

C12H12O4S — CID 135027584

IUPAC2-[1-(benzenesulfonyl)ethyl]-2H-furan-5-one
SMILESCC(C1C=CC(=O)O1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H12O4S/c1-9(11-7-8-12(13)16-11)17(14,15)10-5-3-2-4-6-10/h2-9,11H,1H3
InChIKeyBURZFAHGISHLCQ-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.33
Rot. Bonds3

About 2-[1-(benzenesulfonyl)ethyl]-2H-furan-5-one

2-[1-(benzenesulfonyl)ethyl]-2H-furan-5-one (PubChem CID 135027584) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)ethyl]-2H-furan-5-one.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)ethyl]-2H-furan-5-one
PubChem CID135027584
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Name2-[1-(benzenesulfonyl)ethyl]-2H-furan-5-one
SMILESCC(C1C=CC(=O)O1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H12O4S/c1-9(11-7-8-12(13)16-11)17(14,15)10-5-3-2-4-6-10/h2-9,11H,1H3
InChIKeyBURZFAHGISHLCQ-UHFFFAOYSA-N
XLogP1.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl phenylsulfonyl acetate
CID 555619
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
Sulfone, 2-acetoxypropyl phenyl
CID 538760
2-Propenoic acid, 2-(phenylthio)ethyl ester
CID 22676929
5-tert-Butyl-3-(phenylthio)-2(5H)-furanone
CID 369519
2-(Benzenesulfonyl)ethyl prop-2-enoate
CID 44377390
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
Acrylic acid, 3-(phenylthio)-, ethyl ester
CID 5373873
Ethyl 2-((phenylsulfonyl)methyl)acrylate
CID 361163
3-(Phenylthio)-2(5H)-furanone
CID 341958
Acrylic acid, 3-(phenylsulfinyl)-, ethyl ester
CID 6435232

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)ethyl]-2H-furan-5-one?
The IUPAC name of 2-[1-(benzenesulfonyl)ethyl]-2H-furan-5-one (CID 135027584) is 2-[1-(benzenesulfonyl)ethyl]-2H-furan-5-one.
What is the SMILES notation for 2-[1-(benzenesulfonyl)ethyl]-2H-furan-5-one?
The canonical SMILES for 2-[1-(benzenesulfonyl)ethyl]-2H-furan-5-one is CC(C1C=CC(=O)O1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[1-(benzenesulfonyl)ethyl]-2H-furan-5-one?
The InChIKey is BURZFAHGISHLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4S/c1-9(11-7-8-12(13)16-11)17(14,15)10-5-3-2-4-6-10/h2-9,11H,1H3.
What are the key properties of 2-[1-(benzenesulfonyl)ethyl]-2H-furan-5-one?
2-[1-(benzenesulfonyl)ethyl]-2H-furan-5-one has a molecular weight of 252.29 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)ethyl]-2H-furan-5-one is sourced from PubChem (CID 135027584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).