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

C14H18O5S — CID 14682673

IUPAC4-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)pentan-2-one
SMILESCC(CC(=O)CC1OCCO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O5S/c1-11(9-12(15)10-14-18-7-8-19-14)20(16,17)13-5-3-2-4-6-13/h2-6,11,14H,7-10H2,1H3
InChIKeySGJFVPDHADYXKK-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.57
Rot. Bonds6

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

4-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)pentan-2-one (PubChem CID 14682673) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)pentan-2-one.

Molecular Properties

Compound Name4-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)pentan-2-one
PubChem CID14682673
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name4-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)pentan-2-one
SMILESCC(CC(=O)CC1OCCO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O5S/c1-11(9-12(15)10-14-18-7-8-19-14)20(16,17)13-5-3-2-4-6-13/h2-6,11,14H,7-10H2,1H3
InChIKeySGJFVPDHADYXKK-UHFFFAOYSA-N
XLogP1.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(Benzenesulfonyl)propyl]-1,3-dioxolane
CID 11118676
1,3-Dioxolane, 2-[2-(phenylsulfonyl)ethyl]-
CID 11096791
(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
(2S,5R)-2-(benzenesulfonyl)-5-methoxyoxolane
CID 23256645
(2R,5R)-2-(benzenesulfonyl)-5-methoxyoxolane
CID 23256646
2-(Benzenesulfonylmethyl)-3-(methoxymethoxy)cyclopent-2-en-1-one
CID 86164356
(4R)-4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane
CID 102189636
Lithium 2-[2-(benzenesulfonyl)ethyl]-2-methyl-1,3-dioxolane
CID 134874876
(3R)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dithian-2-yl)butan-1-one
CID 134875057
Methyl 2-(benzenesulfonyl)-5-(1,3-dioxolan-2-yl)pentanedithioate
CID 134917860
2-(Benzenesulfonyl)-1-(1,3-dioxolan-2-yl)nonan-3-one
CID 135050251

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)pentan-2-one?
The IUPAC name of 4-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)pentan-2-one (CID 14682673) is 4-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)pentan-2-one.
What is the SMILES notation for 4-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)pentan-2-one?
The canonical SMILES for 4-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)pentan-2-one is CC(CC(=O)CC1OCCO1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)pentan-2-one?
The InChIKey is SGJFVPDHADYXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-11(9-12(15)10-14-18-7-8-19-14)20(16,17)13-5-3-2-4-6-13/h2-6,11,14H,7-10H2,1H3.
What are the key properties of 4-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)pentan-2-one?
4-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)pentan-2-one has a molecular weight of 298.36 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)pentan-2-one is sourced from PubChem (CID 14682673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).