3-(benzenesulfonyl)-4-(1,3-dioxolan-2-yl)butan-2-one

C13H16O5S — CID 14913015

IUPAC3-(benzenesulfonyl)-4-(1,3-dioxolan-2-yl)butan-2-one
SMILESCC(=O)C(CC1OCCO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16O5S/c1-10(14)12(9-13-17-7-8-18-13)19(15,16)11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3
InChIKeyDZKNEXYNTIUAKZ-UHFFFAOYSA-N
MW284.33 g/mol
LogP1.18
Rot. Bonds5

About 3-(benzenesulfonyl)-4-(1,3-dioxolan-2-yl)butan-2-one

3-(benzenesulfonyl)-4-(1,3-dioxolan-2-yl)butan-2-one (PubChem CID 14913015) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4-(1,3-dioxolan-2-yl)butan-2-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4-(1,3-dioxolan-2-yl)butan-2-one
PubChem CID14913015
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name3-(benzenesulfonyl)-4-(1,3-dioxolan-2-yl)butan-2-one
SMILESCC(=O)C(CC1OCCO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16O5S/c1-10(14)12(9-13-17-7-8-18-13)19(15,16)11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3
InChIKeyDZKNEXYNTIUAKZ-UHFFFAOYSA-N
XLogP1.18
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(Benzenesulfonyl)propyl]-1,3-dioxolane
CID 11118676
2-[2-(Benzenesulfonyl)-2-fluoroethyl]-1,3-dioxolane
CID 14593286
1,3-Dioxolane, 2-[2-(phenylsulfonyl)ethyl]-
CID 11096791
3-(Benzenesulfonyl)oxolan-2-one
CID 12513791
(5S)-3-(benzenesulfonyl)-5-methyloxolan-2-one
CID 11064511
[(3R)-5-(benzenesulfonyl)-6-oxooxan-3-yl] ethyl carbonate
CID 11313432
(3aS,4R,6aS)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 11449388
(4R)-4-[(2S)-1-(benzenesulfonyl)propan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 11832967
(1r,2r,5r)-2-Benzenesulfonyl-6,8-dioxa-bicyclo[3.2.1]octan-3-one
CID 12015989
1,3-Dioxolane, 2-methyl-2-[2-(phenylsulfonyl)ethyl]-
CID 12222743
1-(1-Ethoxyethoxy)ethylsulfonylbenzene
CID 12656509
8-(Benzenesulfonyl)-1,4-dioxaspiro[4.5]dec-7-ene
CID 13213581

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-4-(1,3-dioxolan-2-yl)butan-2-one?
The IUPAC name of 3-(benzenesulfonyl)-4-(1,3-dioxolan-2-yl)butan-2-one (CID 14913015) is 3-(benzenesulfonyl)-4-(1,3-dioxolan-2-yl)butan-2-one.
What is the SMILES notation for 3-(benzenesulfonyl)-4-(1,3-dioxolan-2-yl)butan-2-one?
The canonical SMILES for 3-(benzenesulfonyl)-4-(1,3-dioxolan-2-yl)butan-2-one is CC(=O)C(CC1OCCO1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-4-(1,3-dioxolan-2-yl)butan-2-one?
The InChIKey is DZKNEXYNTIUAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5S/c1-10(14)12(9-13-17-7-8-18-13)19(15,16)11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-4-(1,3-dioxolan-2-yl)butan-2-one?
3-(benzenesulfonyl)-4-(1,3-dioxolan-2-yl)butan-2-one has a molecular weight of 284.33 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-4-(1,3-dioxolan-2-yl)butan-2-one is sourced from PubChem (CID 14913015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).