1-methyl-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]propan-2-yl]phenyl]sulfonylbenzene

C34H38O5S2 — CID 70799182

IUPAC1-methyl-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]propan-2-yl]phenyl]sulfonylbenzene
SMILESCCC(C)(CC)c1ccc(S(=O)(=O)c2ccc(OC(C)(C)c3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C34H38O5S2/c1-7-34(6,8-2)27-13-21-31(22-14-27)41(37,38)32-23-15-28(16-24-32)39-33(4,5)26-11-19-30(20-12-26)40(35,36)29-17-9-25(3)10-18-29/h9-24H,7-8H2,1-6H3
InChIKeyOAGILIRVZIJYSZ-UHFFFAOYSA-N
MW590.81 g/mol
LogP8.05
Rot. Bonds10

About 1-methyl-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]propan-2-yl]phenyl]sulfonylbenzene

1-methyl-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]propan-2-yl]phenyl]sulfonylbenzene (PubChem CID 70799182) has the molecular formula C34H38O5S2 and a molecular weight of 590.81 g/mol. Its IUPAC name is 1-methyl-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]propan-2-yl]phenyl]sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]propan-2-yl]phenyl]sulfonylbenzene
PubChem CID70799182
Molecular FormulaC34H38O5S2
Molecular Weight590.81 g/mol
Exact Mass590.22
IUPAC Name1-methyl-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]propan-2-yl]phenyl]sulfonylbenzene
SMILESCCC(C)(CC)c1ccc(S(=O)(=O)c2ccc(OC(C)(C)c3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C34H38O5S2/c1-7-34(6,8-2)27-13-21-31(22-14-27)41(37,38)32-23-15-28(16-24-32)39-33(4,5)26-11-19-30(20-12-26)40(35,36)29-17-9-25(3)10-18-29/h9-24H,7-8H2,1-6H3
InChIKeyOAGILIRVZIJYSZ-UHFFFAOYSA-N
XLogP8.05
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.81
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-4-[4-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene
CID 142408445
1-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl]sulfanylphenyl]sulfonylphenyl]-4-[4-(3-methylpentan-3-yl)phenyl]sulfanylbenzene
CID 134502793
1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158838214
2-(2-methylpentan-2-yloxy)-6-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene
CID 71204952
1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 153455633
1-methyl-4-[4-[2-[4-(3-methylpentan-3-yl)phenyl]propan-2-yl]phenoxy]benzene
CID 163745611
1-[4-[3-ethyl-3-[4-[4-[4-[4-(3-methylpentan-3-yloxy)phenoxy]phenoxy]phenyl]sulfonylphenyl]pentan-2-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene
CID 89201483
1-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]-4-[4-[2-[4-(4-methylphenyl)sulfonylphenyl]propan-2-yloxy]-3-phenylphenyl]-2-phenylbenzene
CID 143437921
1-(2-methylbutan-2-yloxy)-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene
CID 71153664
methane;1-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene
CID 161249508
1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-4-methylbenzene;1-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonyl-4-methylbenzene;1-[4-[4-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl]phenyl]sulfonyl-4-methylbenzene
CID 158493330
1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]-4-methylbenzene;1-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonyl-4-methylbenzene
CID 158201079

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]propan-2-yl]phenyl]sulfonylbenzene?
The IUPAC name of 1-methyl-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]propan-2-yl]phenyl]sulfonylbenzene (CID 70799182) is 1-methyl-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]propan-2-yl]phenyl]sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]propan-2-yl]phenyl]sulfonylbenzene?
The canonical SMILES for 1-methyl-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]propan-2-yl]phenyl]sulfonylbenzene is CCC(C)(CC)c1ccc(S(=O)(=O)c2ccc(OC(C)(C)c3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-methyl-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]propan-2-yl]phenyl]sulfonylbenzene?
The InChIKey is OAGILIRVZIJYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O5S2/c1-7-34(6,8-2)27-13-21-31(22-14-27)41(37,38)32-23-15-28(16-24-32)39-33(4,5)26-11-19-30(20-12-26)40(35,36)29-17-9-25(3)10-18-29/h9-24H,7-8H2,1-6H3.
What are the key properties of 1-methyl-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]propan-2-yl]phenyl]sulfonylbenzene?
1-methyl-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]propan-2-yl]phenyl]sulfonylbenzene has a molecular weight of 590.81 g/mol, XLogP of 8.05, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]propan-2-yl]phenyl]sulfonylbenzene is sourced from PubChem (CID 70799182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).