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

C19H22O6S2 — CID 56602044

IUPAC4-[2,2-bis(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OCC(CC(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C19H22O6S2/c1-19(2)24-14-15(25-19)13-18(26(20,21)16-9-5-3-6-10-16)27(22,23)17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3
InChIKeyOEHYSHHTHYRLDU-UHFFFAOYSA-N
MW410.51 g/mol
LogP2.80
Rot. Bonds6

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

4-[2,2-bis(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 56602044) has the molecular formula C19H22O6S2 and a molecular weight of 410.51 g/mol. Its IUPAC name is 4-[2,2-bis(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-[2,2-bis(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID56602044
Molecular FormulaC19H22O6S2
Molecular Weight410.51 g/mol
Exact Mass410.09
IUPAC Name4-[2,2-bis(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OCC(CC(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C19H22O6S2/c1-19(2)24-14-15(25-19)13-18(26(20,21)16-9-5-3-6-10-16)27(22,23)17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3
InChIKeyOEHYSHHTHYRLDU-UHFFFAOYSA-N
XLogP2.80
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-Dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 85353102
2-[3-(Benzenesulfonyl)propyl]-1,3-dioxolane
CID 11118676
2-[2,2-Di(benzenesulfonyl)ethyl]oxirane
CID 13776904
2,2-Dimethyl-3-[2,2-bis(phenylsulfonyl)ethyl]oxirane
CID 14911920
5-(benzenesulfonyl)-6-methyl-2-phenylsulfanyl-3,4-dihydro-2H-pyran
CID 14913022
1,3-Dioxolane, 2-[2-(phenylsulfonyl)ethyl]-
CID 11096791
Butyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate
CID 18350141
2-[2-(Benzenesulfonyl)-2-fluoroethyl]-5-butan-2-yloxy-1,4-dioxane
CID 151626620
1,1-Dioxo-4-(phenylsulfonyloxy)thiolan-3-yl benzenesulfonate
CID 3093517
3,3,3-Triethoxypropylsulfonylbenzene
CID 2733117
(4S)-4-[(E)-3-(benzenesulfonyl)prop-1-enyl]-2,2-dimethyl-1,3-dioxolane
CID 10902077
[1-(Benzenesulfonyl)-4-propa-1,2-dienoxybutyl]sulfonylbenzene
CID 10905266

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-bis(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-[2,2-bis(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane (CID 56602044) is 4-[2,2-bis(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-[2,2-bis(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-[2,2-bis(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane is CC1(C)OCC(CC(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)O1.
What is the InChIKey of 4-[2,2-bis(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is OEHYSHHTHYRLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O6S2/c1-19(2)24-14-15(25-19)13-18(26(20,21)16-9-5-3-6-10-16)27(22,23)17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3.
What are the key properties of 4-[2,2-bis(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane?
4-[2,2-bis(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 410.51 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-bis(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 56602044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).