2-[4-[2-[2-[2,3-dimethyl-3-(oxan-2-yloxy)butyl]phenyl]sulfonylphenyl]-2,3-dimethylbutan-2-yl]oxyoxane

C34H50O6S — CID 139633686

IUPAC2-[4-[2-[2-[2,3-dimethyl-3-(oxan-2-yloxy)butyl]phenyl]sulfonylphenyl]-2,3-dimethylbutan-2-yl]oxyoxane
SMILESCC(Cc1ccccc1S(=O)(=O)c1ccccc1CC(C)C(C)(C)OC1CCCCO1)C(C)(C)OC1CCCCO1
InChIInChI=1S/C34H50O6S/c1-25(33(3,4)39-31-19-11-13-21-37-31)23-27-15-7-9-17-29(27)41(35,36)30-18-10-8-16-28(30)24-26(2)34(5,6)40-32-20-12-14-22-38-32/h7-10,15-18,25-26,31-32H,11-14,19-24H2,1-6H3
InChIKeyLQUCDGJFWSSXOR-UHFFFAOYSA-N
MW586.84 g/mol
LogP7.52
Rot. Bonds12

About 2-[4-[2-[2-[2,3-dimethyl-3-(oxan-2-yloxy)butyl]phenyl]sulfonylphenyl]-2,3-dimethylbutan-2-yl]oxyoxane

2-[4-[2-[2-[2,3-dimethyl-3-(oxan-2-yloxy)butyl]phenyl]sulfonylphenyl]-2,3-dimethylbutan-2-yl]oxyoxane (PubChem CID 139633686) has the molecular formula C34H50O6S and a molecular weight of 586.84 g/mol. Its IUPAC name is 2-[4-[2-[2-[2,3-dimethyl-3-(oxan-2-yloxy)butyl]phenyl]sulfonylphenyl]-2,3-dimethylbutan-2-yl]oxyoxane.

Molecular Properties

Compound Name2-[4-[2-[2-[2,3-dimethyl-3-(oxan-2-yloxy)butyl]phenyl]sulfonylphenyl]-2,3-dimethylbutan-2-yl]oxyoxane
PubChem CID139633686
Molecular FormulaC34H50O6S
Molecular Weight586.84 g/mol
Exact Mass586.33
IUPAC Name2-[4-[2-[2-[2,3-dimethyl-3-(oxan-2-yloxy)butyl]phenyl]sulfonylphenyl]-2,3-dimethylbutan-2-yl]oxyoxane
SMILESCC(Cc1ccccc1S(=O)(=O)c1ccccc1CC(C)C(C)(C)OC1CCCCO1)C(C)(C)OC1CCCCO1
InChIInChI=1S/C34H50O6S/c1-25(33(3,4)39-31-19-11-13-21-37-31)23-27-15-7-9-17-29(27)41(35,36)30-18-10-8-16-28(30)24-26(2)34(5,6)40-32-20-12-14-22-38-32/h7-10,15-18,25-26,31-32H,11-14,19-24H2,1-6H3
InChIKeyLQUCDGJFWSSXOR-UHFFFAOYSA-N
XLogP7.52
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.84
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-[2-[2,3-dimethyl-3-(oxan-2-yloxy)butyl]phenyl]sulfonylphenyl]-2,3-dimethylbutan-2-yl]oxyoxane with MolForge

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Related Compounds

2-methyl-2-(oxan-2-yloxy)-1-phenylpropan-1-one
CID 22163386
2-[(2-methylsulfanylphenyl)methoxy]oxane
CID 156806048
2-[(2S)-1-[2-[(2S)-2-(oxan-2-yloxy)propoxy]phenoxy]propan-2-yl]oxyoxane
CID 10475739
1-(2,2-dimethoxyethyl)-2-[2-(2,2-dimethoxyethyl)phenyl]sulfonylbenzene
CID 139670651
2-[[2-[[2-[[2-(oxan-2-yloxymethyl)phenyl]methyl]phenyl]methyl]phenyl]methoxy]oxane
CID 10458131
2-[2-(oxan-2-yloxy)propan-2-yloxy]oxane
CID 18680583
ethyl (2S)-2-(oxan-2-yloxy)-2-phenylpropanoate
CID 100974309
methyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate
CID 14804719
[2-[2-(oxan-2-yloxy)ethyl]phenyl]boronic acid
CID 23152918
benzyl (2S,3S)-2-amino-2-methyl-3-(oxan-2-yloxy)-3-phenylpropanoate
CID 10499333
2-[dimethyl(oxo)-λ6-sulfanylidene]-2-[2-(oxan-2-yloxymethyl)phenyl]acetonitrile
CID 135068109
dimethyl-[2-(oxan-2-yloxymethyl)phenyl]silane
CID 102158600

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[2,3-dimethyl-3-(oxan-2-yloxy)butyl]phenyl]sulfonylphenyl]-2,3-dimethylbutan-2-yl]oxyoxane?
The IUPAC name of 2-[4-[2-[2-[2,3-dimethyl-3-(oxan-2-yloxy)butyl]phenyl]sulfonylphenyl]-2,3-dimethylbutan-2-yl]oxyoxane (CID 139633686) is 2-[4-[2-[2-[2,3-dimethyl-3-(oxan-2-yloxy)butyl]phenyl]sulfonylphenyl]-2,3-dimethylbutan-2-yl]oxyoxane.
What is the SMILES notation for 2-[4-[2-[2-[2,3-dimethyl-3-(oxan-2-yloxy)butyl]phenyl]sulfonylphenyl]-2,3-dimethylbutan-2-yl]oxyoxane?
The canonical SMILES for 2-[4-[2-[2-[2,3-dimethyl-3-(oxan-2-yloxy)butyl]phenyl]sulfonylphenyl]-2,3-dimethylbutan-2-yl]oxyoxane is CC(Cc1ccccc1S(=O)(=O)c1ccccc1CC(C)C(C)(C)OC1CCCCO1)C(C)(C)OC1CCCCO1.
What is the InChIKey of 2-[4-[2-[2-[2,3-dimethyl-3-(oxan-2-yloxy)butyl]phenyl]sulfonylphenyl]-2,3-dimethylbutan-2-yl]oxyoxane?
The InChIKey is LQUCDGJFWSSXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O6S/c1-25(33(3,4)39-31-19-11-13-21-37-31)23-27-15-7-9-17-29(27)41(35,36)30-18-10-8-16-28(30)24-26(2)34(5,6)40-32-20-12-14-22-38-32/h7-10,15-18,25-26,31-32H,11-14,19-24H2,1-6H3.
What are the key properties of 2-[4-[2-[2-[2,3-dimethyl-3-(oxan-2-yloxy)butyl]phenyl]sulfonylphenyl]-2,3-dimethylbutan-2-yl]oxyoxane?
2-[4-[2-[2-[2,3-dimethyl-3-(oxan-2-yloxy)butyl]phenyl]sulfonylphenyl]-2,3-dimethylbutan-2-yl]oxyoxane has a molecular weight of 586.84 g/mol, XLogP of 7.52, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[2,3-dimethyl-3-(oxan-2-yloxy)butyl]phenyl]sulfonylphenyl]-2,3-dimethylbutan-2-yl]oxyoxane is sourced from PubChem (CID 139633686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).