[4-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;ethane

C52H64O5S — CID 90983097

IUPAC[4-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;ethane
SMILESCC.CC.CC.CC.Cc1ccc(C(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc(S(=O)(=O)c6ccc(C)c(C)c6)cc5C)cc4)cc3)cc2)cc1
InChIInChI=1S/C44H40O5S.4C2H6/c1-29-7-10-33(11-8-29)43(45)34-12-18-37(19-13-34)48-38-20-14-35(15-21-38)44(5,6)36-16-22-39(23-17-36)49-42-26-25-41(28-32(42)4)50(46,47)40-24-9-30(2)31(3)27-40;4*1-2/h7-28H,1-6H3;4*1-2H3
InChIKeySWCXIBZYBFRBKR-UHFFFAOYSA-N
MW801.15 g/mol
LogP15.00
Rot. Bonds10

About [4-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;ethane

[4-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;ethane (PubChem CID 90983097) has the molecular formula C52H64O5S and a molecular weight of 801.15 g/mol. Its IUPAC name is [4-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;ethane.

Molecular Properties

Compound Name[4-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;ethane
PubChem CID90983097
Molecular FormulaC52H64O5S
Molecular Weight801.15 g/mol
Exact Mass800.45
IUPAC Name[4-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;ethane
SMILESCC.CC.CC.CC.Cc1ccc(C(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc(S(=O)(=O)c6ccc(C)c(C)c6)cc5C)cc4)cc3)cc2)cc1
InChIInChI=1S/C44H40O5S.4C2H6/c1-29-7-10-33(11-8-29)43(45)34-12-18-37(19-13-34)48-38-20-14-35(15-21-38)44(5,6)36-16-22-39(23-17-36)49-42-26-25-41(28-32(42)4)50(46,47)40-24-9-30(2)31(3)27-40;4*1-2/h7-28H,1-6H3;4*1-2H3
InChIKeySWCXIBZYBFRBKR-UHFFFAOYSA-N
XLogP15.00
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.15
LogP ≤ 515.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanone
CID 59132534
(3,4-dimethylphenyl)-[4-[4-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-3-methylphenyl]methanone;[4-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanone;ethane;methane
CID 159868198
tetrakis(bis(3,4-dimethylphenyl)methanone);tetrakis(4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene);tris(4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene)
CID 157174733
5-[2-[3,5-dimethyl-4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-2-methoxy-1,3-dimethylbenzene;[4-(6-methoxynaphthalen-2-yl)oxyphenyl]-(4-methylphenyl)methanone;(4-methylphenyl)-[4-(2,4,5-trimethoxyphenoxy)phenyl]methanone
CID 161152440
1,1'-biphenyl;bis(3,4-dimethylphenyl)methanone;4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;4-[4-(3,4-dimethylphenoxy)phenoxy]-1,2-dimethylbenzene;4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-1,2-dimethylbenzene;4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-[2-(3,4-dimethylphenyl)propan-2-yl]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene;ethane;naphthalene;1,2,4,5-tetramethylbenzene
CID 158595488
bis(3,4-dimethylphenyl)methanone;4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;4-[4-(3,4-dimethylphenoxy)phenoxy]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene;1,2,4,5-tetramethylbenzene
CID 159397283
1-methyl-4-[4-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene
CID 142408445
methane;1-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene
CID 161249508
bis(4-methylphenyl)methanone;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157198968
methanesulfonyl chloride;[4-(4-methoxy-2-methylphenoxy)phenyl]-(4-methylphenyl)methanone
CID 90751241
bis(3,4-dimethylphenyl)methanone;4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-1,2-dimethylbenzene;4-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-1,2-dimethylbenzene
CID 157348839
[4-[4-[4-[4-[4-[4-(2,5-dimethylbenzoyl)phenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]-(2,5-dimethylphenyl)methanone
CID 118474115

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;ethane?
The IUPAC name of [4-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;ethane (CID 90983097) is [4-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;ethane.
What is the SMILES notation for [4-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;ethane?
The canonical SMILES for [4-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;ethane is CC.CC.CC.CC.Cc1ccc(C(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc(S(=O)(=O)c6ccc(C)c(C)c6)cc5C)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;ethane?
The InChIKey is SWCXIBZYBFRBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40O5S.4C2H6/c1-29-7-10-33(11-8-29)43(45)34-12-18-37(19-13-34)48-38-20-14-35(15-21-38)44(5,6)36-16-22-39(23-17-36)49-42-26-25-41(28-32(42)4)50(46,47)40-24-9-30(2)31(3)27-40;4*1-2/h7-28H,1-6H3;4*1-2H3.
What are the key properties of [4-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;ethane?
[4-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;ethane has a molecular weight of 801.15 g/mol, XLogP of 15.00, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;ethane is sourced from PubChem (CID 90983097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).