5-[4,4-bis(benzenesulfonyl)butyl]-5-methoxyfuran-2-one

C21H22O7S2 — CID 86071804

IUPAC5-[4,4-bis(benzenesulfonyl)butyl]-5-methoxyfuran-2-one
SMILESCOC1(CCCC(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C=CC(=O)O1
InChIInChI=1S/C21H22O7S2/c1-27-21(16-14-19(22)28-21)15-8-13-20(29(23,24)17-9-4-2-5-10-17)30(25,26)18-11-6-3-7-12-18/h2-7,9-12,14,16,20H,8,13,15H2,1H3
InChIKeyGEBBGEPEIXDLOT-UHFFFAOYSA-N
MW450.53 g/mol
LogP2.89
Rot. Bonds9

About 5-[4,4-bis(benzenesulfonyl)butyl]-5-methoxyfuran-2-one

5-[4,4-bis(benzenesulfonyl)butyl]-5-methoxyfuran-2-one (PubChem CID 86071804) has the molecular formula C21H22O7S2 and a molecular weight of 450.53 g/mol. Its IUPAC name is 5-[4,4-bis(benzenesulfonyl)butyl]-5-methoxyfuran-2-one.

Molecular Properties

Compound Name5-[4,4-bis(benzenesulfonyl)butyl]-5-methoxyfuran-2-one
PubChem CID86071804
Molecular FormulaC21H22O7S2
Molecular Weight450.53 g/mol
Exact Mass450.08
IUPAC Name5-[4,4-bis(benzenesulfonyl)butyl]-5-methoxyfuran-2-one
SMILESCOC1(CCCC(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C=CC(=O)O1
InChIInChI=1S/C21H22O7S2/c1-27-21(16-14-19(22)28-21)15-8-13-20(29(23,24)17-9-4-2-5-10-17)30(25,26)18-11-6-3-7-12-18/h2-7,9-12,14,16,20H,8,13,15H2,1H3
InChIKeyGEBBGEPEIXDLOT-UHFFFAOYSA-N
XLogP2.89
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(benzenesulfonyl)ethyl (E)-oct-2-enoate
CID 44377391
ethyl (Z)-4-(benzenesulfonyl)-2-fluorooct-2-enoate
CID 168868142
[(2E)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate
CID 11026712
Methyl (2E)-4-(methoxymethoxy)-2-(phenylsulfonyl)-2-pentenoate
CID 11045251
methyl (E)-5,5-bis(benzenesulfonyl)pent-2-enoate
CID 11058334
[6,6-Bis(benzenesulfonyl)-3-methylhex-1-en-3-yl] acetate
CID 101850368
[(E)-8-acetyloxyoct-6-en-2-yl] 2-(benzenesulfonyl)acetate
CID 134872643
methyl (Z)-4-(benzenesulfonyl)-2-phenylselanylbut-2-enoate
CID 134932154
methyl (E)-4-(benzenesulfonyl)-2-phenylselanylbut-2-enoate
CID 134932539
2-[1-(benzenesulfonyl)ethyl]-2H-furan-5-one
CID 135027584
2-[1-(benzenesulfonyl)pentyl]-2H-furan-5-one
CID 135042582
[(2Z)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] methyl carbonate
CID 135045391

Frequently Asked Questions

What is the IUPAC name of 5-[4,4-bis(benzenesulfonyl)butyl]-5-methoxyfuran-2-one?
The IUPAC name of 5-[4,4-bis(benzenesulfonyl)butyl]-5-methoxyfuran-2-one (CID 86071804) is 5-[4,4-bis(benzenesulfonyl)butyl]-5-methoxyfuran-2-one.
What is the SMILES notation for 5-[4,4-bis(benzenesulfonyl)butyl]-5-methoxyfuran-2-one?
The canonical SMILES for 5-[4,4-bis(benzenesulfonyl)butyl]-5-methoxyfuran-2-one is COC1(CCCC(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C=CC(=O)O1.
What is the InChIKey of 5-[4,4-bis(benzenesulfonyl)butyl]-5-methoxyfuran-2-one?
The InChIKey is GEBBGEPEIXDLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O7S2/c1-27-21(16-14-19(22)28-21)15-8-13-20(29(23,24)17-9-4-2-5-10-17)30(25,26)18-11-6-3-7-12-18/h2-7,9-12,14,16,20H,8,13,15H2,1H3.
What are the key properties of 5-[4,4-bis(benzenesulfonyl)butyl]-5-methoxyfuran-2-one?
5-[4,4-bis(benzenesulfonyl)butyl]-5-methoxyfuran-2-one has a molecular weight of 450.53 g/mol, XLogP of 2.89, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,4-bis(benzenesulfonyl)butyl]-5-methoxyfuran-2-one is sourced from PubChem (CID 86071804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).