4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane

C13H18O4S — CID 166441229

IUPAC4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OCC(CCS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C13H18O4S/c1-13(2)16-10-11(17-13)8-9-18(14,15)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyHGFAWPLERLORHT-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.00
Rot. Bonds4

About 4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane

4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 166441229) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID166441229
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OCC(CCS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C13H18O4S/c1-13(2)16-10-11(17-13)8-9-18(14,15)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyHGFAWPLERLORHT-UHFFFAOYSA-N
XLogP2.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Sulfone, 2-acetoxypropyl phenyl
CID 538760
2,2-Dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 85353102
2-[2-(Benzenesulfonyl)-2-fluoroethyl]-1,4-dioxane
CID 14593287
Benzene, ((2,2-dimethoxyethyl)sulfonyl)-
CID 554535
[(3,3,3-Trimethoxypropyl)sulfonyl]benzene
CID 10901794
2-[3-(Benzenesulfonyl)propyl]-1,3-dioxolane
CID 11118676
(+-)-endo-7-Ethyl-5-methyl-3-(phenylsulfonyl)-6,8-dioxa-bicyclo[3.2.1]octan
CID 366363
2-[2-(Benzenesulfonyl)-1,1-difluoropropyl]-1,4-dioxane
CID 10542679
2-[2-(Benzenesulfonyl)-2-fluoroethyl]-1,3-dioxolane
CID 14593286
4-[2-(Benzenesulfonyl)-2-diethoxyphosphoryl-2-fluoroethyl]-2,2-dimethyl-1,3-dioxolane
CID 101149173
[(E)-2-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]ethenyl]sulfonylbenzene
CID 11369195
8-(Benzenesulfinyl)-1,4-dioxaspiro[4.4]nonane
CID 13479852

Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane (CID 166441229) is 4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane is CC1(C)OCC(CCS(=O)(=O)c2ccccc2)O1.
What is the InChIKey of 4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is HGFAWPLERLORHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-13(2)16-10-11(17-13)8-9-18(14,15)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3.
What are the key properties of 4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane?
4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 270.35 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 166441229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).