4-(benzenesulfonylmethyl)-2-tert-butyl-1,3-dioxolane

C14H20O4S — CID 162457023

IUPAC4-(benzenesulfonylmethyl)-2-tert-butyl-1,3-dioxolane
SMILESCC(C)(C)C1OCC(CS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C14H20O4S/c1-14(2,3)13-17-9-11(18-13)10-19(15,16)12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3
InChIKeyPNFYKWHEKQLIFU-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.25
Rot. Bonds3

About 4-(benzenesulfonylmethyl)-2-tert-butyl-1,3-dioxolane

4-(benzenesulfonylmethyl)-2-tert-butyl-1,3-dioxolane (PubChem CID 162457023) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)-2-tert-butyl-1,3-dioxolane.

Molecular Properties

Compound Name4-(benzenesulfonylmethyl)-2-tert-butyl-1,3-dioxolane
PubChem CID162457023
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name4-(benzenesulfonylmethyl)-2-tert-butyl-1,3-dioxolane
SMILESCC(C)(C)C1OCC(CS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C14H20O4S/c1-14(2,3)13-17-9-11(18-13)10-19(15,16)12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3
InChIKeyPNFYKWHEKQLIFU-UHFFFAOYSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-2-(benzenesulfonylmethyl)-4-propan-2-yloxolane
CID 102328371
(2R,7S)-2-(benzenesulfonylmethyl)-7-methyloxepane
CID 102009091
(2S,4S)-2-(benzenesulfonylmethyl)-4-propyloxolane
CID 102328367
2-(benzenesulfonylmethyl)-1,3-dioxepane
CID 102377373
2-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]oxirane
CID 115474691
2-tert-butyl-1,3-dioxolane;2-tert-butyl-4-ethyl-1,3-dioxolane
CID 157177616
(2R)-2-[(2R)-4-(benzenesulfonyl)-2-methylbutyl]oxirane
CID 11086314
(2R)-2-[(2-chlorophenyl)sulfonylmethyl]oxirane
CID 130493433
oxiran-2-ylmethanesulfonic acid;toluene
CID 174811658
2-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]oxirane
CID 106585555
[(2R)-oxiran-2-yl]methyl benzenesulfonate
CID 14419639
2-[(3,4-difluorophenyl)sulfonylmethyl]oxirane
CID 115474689

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonylmethyl)-2-tert-butyl-1,3-dioxolane?
The IUPAC name of 4-(benzenesulfonylmethyl)-2-tert-butyl-1,3-dioxolane (CID 162457023) is 4-(benzenesulfonylmethyl)-2-tert-butyl-1,3-dioxolane.
What is the SMILES notation for 4-(benzenesulfonylmethyl)-2-tert-butyl-1,3-dioxolane?
The canonical SMILES for 4-(benzenesulfonylmethyl)-2-tert-butyl-1,3-dioxolane is CC(C)(C)C1OCC(CS(=O)(=O)c2ccccc2)O1.
What is the InChIKey of 4-(benzenesulfonylmethyl)-2-tert-butyl-1,3-dioxolane?
The InChIKey is PNFYKWHEKQLIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-14(2,3)13-17-9-11(18-13)10-19(15,16)12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3.
What are the key properties of 4-(benzenesulfonylmethyl)-2-tert-butyl-1,3-dioxolane?
4-(benzenesulfonylmethyl)-2-tert-butyl-1,3-dioxolane has a molecular weight of 284.38 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonylmethyl)-2-tert-butyl-1,3-dioxolane is sourced from PubChem (CID 162457023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).