2-[(E)-5,5-bis(benzenesulfonyl)-2-methylpent-2-enoxy]oxane

C23H28O6S2 — CID 11798355

IUPAC2-[(E)-5,5-bis(benzenesulfonyl)-2-methylpent-2-enoxy]oxane
SMILESC/C(=C\CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)COC1CCCCO1
InChIInChI=1S/C23H28O6S2/c1-19(18-29-22-14-8-9-17-28-22)15-16-23(30(24,25)20-10-4-2-5-11-20)31(26,27)21-12-6-3-7-13-21/h2-7,10-13,15,22-23H,8-9,14,16-18H2,1H3/b19-15+
InChIKeyCRARJZBIKRGALZ-XDJHFCHBSA-N
MW464.61 g/mol
LogP4.14
Rot. Bonds9

About 2-[(E)-5,5-bis(benzenesulfonyl)-2-methylpent-2-enoxy]oxane

2-[(E)-5,5-bis(benzenesulfonyl)-2-methylpent-2-enoxy]oxane (PubChem CID 11798355) has the molecular formula C23H28O6S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is 2-[(E)-5,5-bis(benzenesulfonyl)-2-methylpent-2-enoxy]oxane.

Molecular Properties

Compound Name2-[(E)-5,5-bis(benzenesulfonyl)-2-methylpent-2-enoxy]oxane
PubChem CID11798355
Molecular FormulaC23H28O6S2
Molecular Weight464.61 g/mol
Exact Mass464.13
IUPAC Name2-[(E)-5,5-bis(benzenesulfonyl)-2-methylpent-2-enoxy]oxane
SMILESC/C(=C\CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)COC1CCCCO1
InChIInChI=1S/C23H28O6S2/c1-19(18-29-22-14-8-9-17-28-22)15-16-23(30(24,25)20-10-4-2-5-11-20)31(26,27)21-12-6-3-7-13-21/h2-7,10-13,15,22-23H,8-9,14,16-18H2,1H3/b19-15+
InChIKeyCRARJZBIKRGALZ-XDJHFCHBSA-N
XLogP4.14
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-5,5-bis(benzenesulfonyl)-2-methylpent-2-enoxy]oxane?
The IUPAC name of 2-[(E)-5,5-bis(benzenesulfonyl)-2-methylpent-2-enoxy]oxane (CID 11798355) is 2-[(E)-5,5-bis(benzenesulfonyl)-2-methylpent-2-enoxy]oxane.
What is the SMILES notation for 2-[(E)-5,5-bis(benzenesulfonyl)-2-methylpent-2-enoxy]oxane?
The canonical SMILES for 2-[(E)-5,5-bis(benzenesulfonyl)-2-methylpent-2-enoxy]oxane is C/C(=C\CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)COC1CCCCO1.
What is the InChIKey of 2-[(E)-5,5-bis(benzenesulfonyl)-2-methylpent-2-enoxy]oxane?
The InChIKey is CRARJZBIKRGALZ-XDJHFCHBSA-N. The full InChI is InChI=1S/C23H28O6S2/c1-19(18-29-22-14-8-9-17-28-22)15-16-23(30(24,25)20-10-4-2-5-11-20)31(26,27)21-12-6-3-7-13-21/h2-7,10-13,15,22-23H,8-9,14,16-18H2,1H3/b19-15+.
What are the key properties of 2-[(E)-5,5-bis(benzenesulfonyl)-2-methylpent-2-enoxy]oxane?
2-[(E)-5,5-bis(benzenesulfonyl)-2-methylpent-2-enoxy]oxane has a molecular weight of 464.61 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-5,5-bis(benzenesulfonyl)-2-methylpent-2-enoxy]oxane is sourced from PubChem (CID 11798355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).