2-[6,6-bis(benzenesulfonyl)hexyl]-3-ethenyloxirane

C22H26O5S2 — CID 134880432

IUPAC2-[6,6-bis(benzenesulfonyl)hexyl]-3-ethenyloxirane
SMILESC=CC1OC1CCCCCC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H26O5S2/c1-2-20-21(27-20)16-10-5-11-17-22(28(23,24)18-12-6-3-7-13-18)29(25,26)19-14-8-4-9-15-19/h2-4,6-9,12-15,20-22H,1,5,10-11,16-17H2
InChIKeyAUVFHRWKOITTSG-UHFFFAOYSA-N
MW434.58 g/mol
LogP4.16
Rot. Bonds11

About 2-[6,6-bis(benzenesulfonyl)hexyl]-3-ethenyloxirane

2-[6,6-bis(benzenesulfonyl)hexyl]-3-ethenyloxirane (PubChem CID 134880432) has the molecular formula C22H26O5S2 and a molecular weight of 434.58 g/mol. Its IUPAC name is 2-[6,6-bis(benzenesulfonyl)hexyl]-3-ethenyloxirane.

Molecular Properties

Compound Name2-[6,6-bis(benzenesulfonyl)hexyl]-3-ethenyloxirane
PubChem CID134880432
Molecular FormulaC22H26O5S2
Molecular Weight434.58 g/mol
Exact Mass434.12
IUPAC Name2-[6,6-bis(benzenesulfonyl)hexyl]-3-ethenyloxirane
SMILESC=CC1OC1CCCCCC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H26O5S2/c1-2-20-21(27-20)16-10-5-11-17-22(28(23,24)18-12-6-3-7-13-18)29(25,26)19-14-8-4-9-15-19/h2-4,6-9,12-15,20-22H,1,5,10-11,16-17H2
InChIKeyAUVFHRWKOITTSG-UHFFFAOYSA-N
XLogP4.16
TPSA80.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2,2-Di(benzenesulfonyl)ethyl]oxirane
CID 13776904
2,2-Dimethyl-3-[2,2-bis(phenylsulfonyl)ethyl]oxirane
CID 14911920
3,5-Bis(phenylsulfonyl)-3,6-dihydro-2H-pyran
CID 361139
(2S,6Z,8S)-4,4-bis(benzenesulfonyl)-8-ethyl-2-hexyl-2,3,5,8-tetrahydrooxocine
CID 10918168
[(3S)-1-(benzenesulfonyl)-3-[(E)-6-chlorohex-4-en-3-yl]oxynonyl]sulfonylbenzene
CID 11103513
3,3-Bis(benzenesulfonyl)-2-ethenyloxane
CID 11761019
2-(4-Methylphenyl)sulfonyl-2-methylsulfonyl-3-phenyloxirane
CID 74033142
(2S,6S)-2-(benzenesulfonyl)-6-butyloxane
CID 134882688
[(1R,2S)-2-methoxy-4-pentylcyclohex-3-en-1-yl]sulfonylbenzene
CID 134979360
[(1R,2R)-2-methoxy-4-pentylcyclohex-3-en-1-yl]sulfonylbenzene
CID 134979644
[(3S,4R)-4-(benzenesulfonyl)-3-methoxycyclohexen-1-yl]methylsulfanylbenzene
CID 134979645
[(3R,4R)-4-(benzenesulfonyl)-3-methoxycyclohexen-1-yl]methylsulfanylbenzene
CID 134979646

Frequently Asked Questions

What is the IUPAC name of 2-[6,6-bis(benzenesulfonyl)hexyl]-3-ethenyloxirane?
The IUPAC name of 2-[6,6-bis(benzenesulfonyl)hexyl]-3-ethenyloxirane (CID 134880432) is 2-[6,6-bis(benzenesulfonyl)hexyl]-3-ethenyloxirane.
What is the SMILES notation for 2-[6,6-bis(benzenesulfonyl)hexyl]-3-ethenyloxirane?
The canonical SMILES for 2-[6,6-bis(benzenesulfonyl)hexyl]-3-ethenyloxirane is C=CC1OC1CCCCCC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[6,6-bis(benzenesulfonyl)hexyl]-3-ethenyloxirane?
The InChIKey is AUVFHRWKOITTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5S2/c1-2-20-21(27-20)16-10-5-11-17-22(28(23,24)18-12-6-3-7-13-18)29(25,26)19-14-8-4-9-15-19/h2-4,6-9,12-15,20-22H,1,5,10-11,16-17H2.
What are the key properties of 2-[6,6-bis(benzenesulfonyl)hexyl]-3-ethenyloxirane?
2-[6,6-bis(benzenesulfonyl)hexyl]-3-ethenyloxirane has a molecular weight of 434.58 g/mol, XLogP of 4.16, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,6-bis(benzenesulfonyl)hexyl]-3-ethenyloxirane is sourced from PubChem (CID 134880432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).