1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene

C57H58O5S2 — CID 158013343

IUPAC1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
SMILESCc1ccc(Cc2ccc(C)cc2)cc1.Cc1ccc(Oc2ccc(C)cc2)cc1.Cc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1.Cc1cccc(S(=O)(=O)c2cccc(C)c2)c1
InChIInChI=1S/C15H16.2C14H14O2S.C14H14O/c1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-11-3-7-13(8-4-11)17(15,16)14-9-5-12(2)6-10-14;1-11-5-3-7-13(9-11)17(15,16)14-8-4-6-12(2)10-14;1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14/h3-10H,11H2,1-2H3;2*3-10H,1-2H3;3-10H,1-2H3
InChIKeyFFDXIDRRIDOUSV-UHFFFAOYSA-N
MW887.22 g/mol
LogP14.26
Rot. Bonds8

About 1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene

1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene (PubChem CID 158013343) has the molecular formula C57H58O5S2 and a molecular weight of 887.22 g/mol. Its IUPAC name is 1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
PubChem CID158013343
Molecular FormulaC57H58O5S2
Molecular Weight887.22 g/mol
Exact Mass886.37
IUPAC Name1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
SMILESCc1ccc(Cc2ccc(C)cc2)cc1.Cc1ccc(Oc2ccc(C)cc2)cc1.Cc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1.Cc1cccc(S(=O)(=O)c2cccc(C)c2)c1
InChIInChI=1S/C15H16.2C14H14O2S.C14H14O/c1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-11-3-7-13(8-4-11)17(15,16)14-9-5-12(2)6-10-14;1-11-5-3-7-13(9-11)17(15,16)14-8-4-6-12(2)10-14;1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14/h3-10H,11H2,1-2H3;2*3-10H,1-2H3;3-10H,1-2H3
InChIKeyFFDXIDRRIDOUSV-UHFFFAOYSA-N
XLogP14.26
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.22
LogP ≤ 514.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene with MolForge

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Related Compounds

1-methyl-3-[4-(4-methylphenyl)sulfonylphenoxy]benzene
CID 786799
2,2-dimethylpropyl 3-methyl-5-[[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl]methyl]benzenesulfonate
CID 59847016
[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone
CID 58021566
2-[4-[(4-methylphenyl)methyl]phenyl]sulfonylnaphthalene
CID 54552474
4-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]sulfonyl-1,2-dimethylbenzene
CID 58427648
1-methyl-4-[4-[[4-[4-[[4-[4-[[4-(4-methylphenoxy)phenyl]methyl]phenoxy]phenyl]methyl]phenoxy]phenyl]methyl]phenoxy]benzene
CID 130432775
ethane;1-methoxy-4-[[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]methyl]benzene
CID 91541647
1-methyl-3-[3-[3-(3-methylphenoxy)phenyl]sulfonylphenoxy]benzene
CID 54209209
[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone;ethane;methanesulfonic acid
CID 90840479
[3-(4-methylphenyl)sulfonylphenyl]methanamine
CID 117036589
1-methyl-4-(4-methylphenoxy)benzene;1,3-xylene;1,4-xylene
CID 159470463
4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]phenol
CID 90321363

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene?
The IUPAC name of 1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene (CID 158013343) is 1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene?
The canonical SMILES for 1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene is Cc1ccc(Cc2ccc(C)cc2)cc1.Cc1ccc(Oc2ccc(C)cc2)cc1.Cc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1.Cc1cccc(S(=O)(=O)c2cccc(C)c2)c1.
What is the InChIKey of 1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene?
The InChIKey is FFDXIDRRIDOUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16.2C14H14O2S.C14H14O/c1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-11-3-7-13(8-4-11)17(15,16)14-9-5-12(2)6-10-14;1-11-5-3-7-13(9-11)17(15,16)14-8-4-6-12(2)10-14;1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14/h3-10H,11H2,1-2H3;2*3-10H,1-2H3;3-10H,1-2H3.
What are the key properties of 1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene?
1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene has a molecular weight of 887.22 g/mol, XLogP of 14.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene is sourced from PubChem (CID 158013343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).