2-[3-(benzenesulfonyl)propyl]-1,3-dioxolane

C12H16O4S — CID 11118676

IUPAC2-[3-(benzenesulfonyl)propyl]-1,3-dioxolane
SMILESO=S(=O)(CCCC1OCCO1)c1ccccc1
InChIInChI=1S/C12H16O4S/c13-17(14,11-5-2-1-3-6-11)10-4-7-12-15-8-9-16-12/h1-3,5-6,12H,4,7-10H2
InChIKeyBDFKFGVSRFVIPB-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.61
Rot. Bonds5

About 2-[3-(benzenesulfonyl)propyl]-1,3-dioxolane

2-[3-(benzenesulfonyl)propyl]-1,3-dioxolane (PubChem CID 11118676) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)propyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)propyl]-1,3-dioxolane
PubChem CID11118676
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name2-[3-(benzenesulfonyl)propyl]-1,3-dioxolane
SMILESO=S(=O)(CCCC1OCCO1)c1ccccc1
InChIInChI=1S/C12H16O4S/c13-17(14,11-5-2-1-3-6-11)10-4-7-12-15-8-9-16-12/h1-3,5-6,12H,4,7-10H2
InChIKeyBDFKFGVSRFVIPB-UHFFFAOYSA-N
XLogP1.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-Dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 85353102
Benzene, ((2,2-dimethoxyethyl)sulfonyl)-
CID 554535
[(3,3-Diethoxypropyl)sulfanyl]benzene
CID 3746341
[(3,3,3-Trimethoxypropyl)sulfonyl]benzene
CID 10901794
[(2,2-Diethoxyethyl)sulfanyl]benzene
CID 12463580
2-[2-(Benzenesulfonyl)-2-fluoroethyl]-1,3-dioxolane
CID 14593286
8-(Benzenesulfinyl)-1,4-dioxaspiro[4.4]nonane
CID 13479852
5-(benzenesulfonyl)-2-ethoxy-6-methyl-3,4-dihydro-2H-pyran
CID 14913023
Furan, tetrahydro-2-(phenylsulfonyl)-
CID 10998330
1,3-Dioxolane, 2-[2-(phenylsulfonyl)ethyl]-
CID 11096791
2-[2-(4-Methylbenzene-1-sulfonyl)ethyl]-1,3-dioxolane
CID 12538998
Phenylsulfinyltetrahydrofuran
CID 129814958

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)propyl]-1,3-dioxolane?
The IUPAC name of 2-[3-(benzenesulfonyl)propyl]-1,3-dioxolane (CID 11118676) is 2-[3-(benzenesulfonyl)propyl]-1,3-dioxolane.
What is the SMILES notation for 2-[3-(benzenesulfonyl)propyl]-1,3-dioxolane?
The canonical SMILES for 2-[3-(benzenesulfonyl)propyl]-1,3-dioxolane is O=S(=O)(CCCC1OCCO1)c1ccccc1.
What is the InChIKey of 2-[3-(benzenesulfonyl)propyl]-1,3-dioxolane?
The InChIKey is BDFKFGVSRFVIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c13-17(14,11-5-2-1-3-6-11)10-4-7-12-15-8-9-16-12/h1-3,5-6,12H,4,7-10H2.
What are the key properties of 2-[3-(benzenesulfonyl)propyl]-1,3-dioxolane?
2-[3-(benzenesulfonyl)propyl]-1,3-dioxolane has a molecular weight of 256.32 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)propyl]-1,3-dioxolane is sourced from PubChem (CID 11118676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).