3-[2,2-bis(benzenesulfonyl)ethyl]-2,2-dimethyloxirane

C18H20O5S2 — CID 14911920

IUPAC3-[2,2-bis(benzenesulfonyl)ethyl]-2,2-dimethyloxirane
SMILESCC1(C)OC1CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20O5S2/c1-18(2)16(23-18)13-17(24(19,20)14-9-5-3-6-10-14)25(21,22)15-11-7-4-8-12-15/h3-12,16-17H,13H2,1-2H3
InChIKeyRAJCBDHUDJYPGG-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.83
Rot. Bonds6

About 3-[2,2-bis(benzenesulfonyl)ethyl]-2,2-dimethyloxirane

3-[2,2-bis(benzenesulfonyl)ethyl]-2,2-dimethyloxirane (PubChem CID 14911920) has the molecular formula C18H20O5S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 3-[2,2-bis(benzenesulfonyl)ethyl]-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-[2,2-bis(benzenesulfonyl)ethyl]-2,2-dimethyloxirane
PubChem CID14911920
Molecular FormulaC18H20O5S2
Molecular Weight380.49 g/mol
Exact Mass380.08
IUPAC Name3-[2,2-bis(benzenesulfonyl)ethyl]-2,2-dimethyloxirane
SMILESCC1(C)OC1CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20O5S2/c1-18(2)16(23-18)13-17(24(19,20)14-9-5-3-6-10-14)25(21,22)15-11-7-4-8-12-15/h3-12,16-17H,13H2,1-2H3
InChIKeyRAJCBDHUDJYPGG-UHFFFAOYSA-N
XLogP2.83
TPSA80.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 3,3-bis(phenylsulfonyl)propanoate
CID 279782
2-[2,2-Di(benzenesulfonyl)ethyl]oxirane
CID 13776904
2-[2,2-Bis(phenylsulfanyl)ethyl]oxirane
CID 13776915
(2R,3S)-6-(benzenesulfonyl)-2,3-dimethyloxane
CID 14446823
5-(benzenesulfonyl)-6-methyl-2-phenylsulfanyl-3,4-dihydro-2H-pyran
CID 14913022
2-[6,6-Bis(benzenesulfonyl)hexyl]-3-ethenyloxirane
CID 134880432
2-(Benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate
CID 12776927
(2S)-2-[2,2-bis(benzenesulfonyl)ethyl]pentan-1-ol
CID 88882116
[(1R,4R,5R,6R)-5,6-bis(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-2-en-1-yl]methanethiol
CID 399574
Oxirane,2-dimethyl-3-[(phenylsulfinyl)methyl]-
CID 324696
(4S,6S)-2-(benzenesulfonyl)-4,6-dimethyloxane
CID 10753455
N-[[(2R,3R)-3-butyloxiran-2-yl]-oxo-phenyl-lambda6-sulfanylidene]-4-methylbenzenesulfonamide
CID 10810595

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-bis(benzenesulfonyl)ethyl]-2,2-dimethyloxirane?
The IUPAC name of 3-[2,2-bis(benzenesulfonyl)ethyl]-2,2-dimethyloxirane (CID 14911920) is 3-[2,2-bis(benzenesulfonyl)ethyl]-2,2-dimethyloxirane.
What is the SMILES notation for 3-[2,2-bis(benzenesulfonyl)ethyl]-2,2-dimethyloxirane?
The canonical SMILES for 3-[2,2-bis(benzenesulfonyl)ethyl]-2,2-dimethyloxirane is CC1(C)OC1CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[2,2-bis(benzenesulfonyl)ethyl]-2,2-dimethyloxirane?
The InChIKey is RAJCBDHUDJYPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5S2/c1-18(2)16(23-18)13-17(24(19,20)14-9-5-3-6-10-14)25(21,22)15-11-7-4-8-12-15/h3-12,16-17H,13H2,1-2H3.
What are the key properties of 3-[2,2-bis(benzenesulfonyl)ethyl]-2,2-dimethyloxirane?
3-[2,2-bis(benzenesulfonyl)ethyl]-2,2-dimethyloxirane has a molecular weight of 380.49 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-bis(benzenesulfonyl)ethyl]-2,2-dimethyloxirane is sourced from PubChem (CID 14911920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).