1-(2,2-dimethylpropoxy)-2-[4-[6-[4-[2-(2,2-dimethylpropoxy)phenyl]sulfonylphenoxy]hexoxy]phenyl]sulfonylbenzene

C40H50O8S2 — CID 139826939

IUPAC1-(2,2-dimethylpropoxy)-2-[4-[6-[4-[2-(2,2-dimethylpropoxy)phenyl]sulfonylphenoxy]hexoxy]phenyl]sulfonylbenzene
SMILESCC(C)(C)COc1ccccc1S(=O)(=O)c1ccc(OCCCCCCOc2ccc(S(=O)(=O)c3ccccc3OCC(C)(C)C)cc2)cc1
InChIInChI=1S/C40H50O8S2/c1-39(2,3)29-47-35-15-9-11-17-37(35)49(41,42)33-23-19-31(20-24-33)45-27-13-7-8-14-28-46-32-21-25-34(26-22-32)50(43,44)38-18-12-10-16-36(38)48-30-40(4,5)6/h9-12,15-26H,7-8,13-14,27-30H2,1-6H3
InChIKeyBRZAFNVMVMZFFD-UHFFFAOYSA-N
MW722.97 g/mol
LogP9.22
Rot. Bonds17

About 1-(2,2-dimethylpropoxy)-2-[4-[6-[4-[2-(2,2-dimethylpropoxy)phenyl]sulfonylphenoxy]hexoxy]phenyl]sulfonylbenzene

1-(2,2-dimethylpropoxy)-2-[4-[6-[4-[2-(2,2-dimethylpropoxy)phenyl]sulfonylphenoxy]hexoxy]phenyl]sulfonylbenzene (PubChem CID 139826939) has the molecular formula C40H50O8S2 and a molecular weight of 722.97 g/mol. Its IUPAC name is 1-(2,2-dimethylpropoxy)-2-[4-[6-[4-[2-(2,2-dimethylpropoxy)phenyl]sulfonylphenoxy]hexoxy]phenyl]sulfonylbenzene.

Molecular Properties

Compound Name1-(2,2-dimethylpropoxy)-2-[4-[6-[4-[2-(2,2-dimethylpropoxy)phenyl]sulfonylphenoxy]hexoxy]phenyl]sulfonylbenzene
PubChem CID139826939
Molecular FormulaC40H50O8S2
Molecular Weight722.97 g/mol
Exact Mass722.29
IUPAC Name1-(2,2-dimethylpropoxy)-2-[4-[6-[4-[2-(2,2-dimethylpropoxy)phenyl]sulfonylphenoxy]hexoxy]phenyl]sulfonylbenzene
SMILESCC(C)(C)COc1ccccc1S(=O)(=O)c1ccc(OCCCCCCOc2ccc(S(=O)(=O)c3ccccc3OCC(C)(C)C)cc2)cc1
InChIInChI=1S/C40H50O8S2/c1-39(2,3)29-47-35-15-9-11-17-37(35)49(41,42)33-23-19-31(20-24-33)45-27-13-7-8-14-28-46-32-21-25-34(26-22-32)50(43,44)38-18-12-10-16-36(38)48-30-40(4,5)6/h9-12,15-26H,7-8,13-14,27-30H2,1-6H3
InChIKeyBRZAFNVMVMZFFD-UHFFFAOYSA-N
XLogP9.22
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.97
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-2-(4-ethoxyphenyl)sulfonylbenzene
CID 12592714
4-(2-pentoxyphenyl)sulfonylphenol
CID 101144520
1-phenylmethoxy-2-[4-[[4-[[4-(2-phenylmethoxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylbenzene
CID 139826912
1-(6-methoxyhexoxy)-4-[4-(6-methoxyhexoxy)phenyl]sulfonylbenzene
CID 58939456
2-[4-[2-[2-[4-(2-hydroxyphenyl)sulfonylphenoxy]ethylsulfanyl]ethoxy]phenyl]sulfonylphenol
CID 67163889
1,2-bis(2,2-dimethylpropoxy)benzene
CID 15508253
1-(7-phenoxyheptoxy)-4-(4-propan-2-yloxyphenyl)sulfonylbenzene
CID 154513847
2-[2-(4-hydroxyphenyl)sulfonylphenoxy]-N'-(4-pentoxyphenyl)dodecanehydrazide
CID 19742627
N-[3-[2-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine
CID 57136840
4-[2-[[2-[[2-(4-hydroxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylphenol
CID 67163625
4-[4-[10-[4-(4-methoxyphenyl)sulfonylphenoxy]decoxy]phenyl]sulfonylphenol
CID 139963560
4-[4-[7-[4-(4-ethoxyphenyl)sulfonylphenoxy]heptoxy]phenyl]sulfonylphenol
CID 139963527

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropoxy)-2-[4-[6-[4-[2-(2,2-dimethylpropoxy)phenyl]sulfonylphenoxy]hexoxy]phenyl]sulfonylbenzene?
The IUPAC name of 1-(2,2-dimethylpropoxy)-2-[4-[6-[4-[2-(2,2-dimethylpropoxy)phenyl]sulfonylphenoxy]hexoxy]phenyl]sulfonylbenzene (CID 139826939) is 1-(2,2-dimethylpropoxy)-2-[4-[6-[4-[2-(2,2-dimethylpropoxy)phenyl]sulfonylphenoxy]hexoxy]phenyl]sulfonylbenzene.
What is the SMILES notation for 1-(2,2-dimethylpropoxy)-2-[4-[6-[4-[2-(2,2-dimethylpropoxy)phenyl]sulfonylphenoxy]hexoxy]phenyl]sulfonylbenzene?
The canonical SMILES for 1-(2,2-dimethylpropoxy)-2-[4-[6-[4-[2-(2,2-dimethylpropoxy)phenyl]sulfonylphenoxy]hexoxy]phenyl]sulfonylbenzene is CC(C)(C)COc1ccccc1S(=O)(=O)c1ccc(OCCCCCCOc2ccc(S(=O)(=O)c3ccccc3OCC(C)(C)C)cc2)cc1.
What is the InChIKey of 1-(2,2-dimethylpropoxy)-2-[4-[6-[4-[2-(2,2-dimethylpropoxy)phenyl]sulfonylphenoxy]hexoxy]phenyl]sulfonylbenzene?
The InChIKey is BRZAFNVMVMZFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50O8S2/c1-39(2,3)29-47-35-15-9-11-17-37(35)49(41,42)33-23-19-31(20-24-33)45-27-13-7-8-14-28-46-32-21-25-34(26-22-32)50(43,44)38-18-12-10-16-36(38)48-30-40(4,5)6/h9-12,15-26H,7-8,13-14,27-30H2,1-6H3.
What are the key properties of 1-(2,2-dimethylpropoxy)-2-[4-[6-[4-[2-(2,2-dimethylpropoxy)phenyl]sulfonylphenoxy]hexoxy]phenyl]sulfonylbenzene?
1-(2,2-dimethylpropoxy)-2-[4-[6-[4-[2-(2,2-dimethylpropoxy)phenyl]sulfonylphenoxy]hexoxy]phenyl]sulfonylbenzene has a molecular weight of 722.97 g/mol, XLogP of 9.22, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropoxy)-2-[4-[6-[4-[2-(2,2-dimethylpropoxy)phenyl]sulfonylphenoxy]hexoxy]phenyl]sulfonylbenzene is sourced from PubChem (CID 139826939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).