1-methyl-3-[3-[3-(3-methylphenoxy)phenyl]sulfonylphenoxy]benzene

C26H22O4S — CID 54209209

IUPAC1-methyl-3-[3-[3-(3-methylphenoxy)phenyl]sulfonylphenoxy]benzene
SMILESCc1cccc(Oc2cccc(S(=O)(=O)c3cccc(Oc4cccc(C)c4)c3)c2)c1
InChIInChI=1S/C26H22O4S/c1-19-7-3-9-21(15-19)29-23-11-5-13-25(17-23)31(27,28)26-14-6-12-24(18-26)30-22-10-4-8-20(2)16-22/h3-18H,1-2H3
InChIKeyPUTCAACWCORGGZ-UHFFFAOYSA-N
MW430.53 g/mol
LogP6.72
Rot. Bonds6

About 1-methyl-3-[3-[3-(3-methylphenoxy)phenyl]sulfonylphenoxy]benzene

1-methyl-3-[3-[3-(3-methylphenoxy)phenyl]sulfonylphenoxy]benzene (PubChem CID 54209209) has the molecular formula C26H22O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 1-methyl-3-[3-[3-(3-methylphenoxy)phenyl]sulfonylphenoxy]benzene.

Molecular Properties

Compound Name1-methyl-3-[3-[3-(3-methylphenoxy)phenyl]sulfonylphenoxy]benzene
PubChem CID54209209
Molecular FormulaC26H22O4S
Molecular Weight430.53 g/mol
Exact Mass430.12
IUPAC Name1-methyl-3-[3-[3-(3-methylphenoxy)phenyl]sulfonylphenoxy]benzene
SMILESCc1cccc(Oc2cccc(S(=O)(=O)c3cccc(Oc4cccc(C)c4)c3)c2)c1
InChIInChI=1S/C26H22O4S/c1-19-7-3-9-21(15-19)29-23-11-5-13-25(17-23)31(27,28)26-14-6-12-24(18-26)30-22-10-4-8-20(2)16-22/h3-18H,1-2H3
InChIKeyPUTCAACWCORGGZ-UHFFFAOYSA-N
XLogP6.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-[4-(4-methylphenyl)sulfonylphenoxy]benzene
CID 786799
1-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-3-methylbenzene
CID 135215267
[4-[4-[3-(4-methylsulfonyloxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl] methanesulfonate
CID 22336466
1-methyl-3-phenoxybenzene;hydrochloride
CID 175116002
3-(4-methylphenoxy)benzenesulfonyl chloride
CID 3840556
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
4-[3-(benzenesulfonyl)phenoxy]aniline
CID 175222333
1-methyl-3-[4-[4-(3-methylphenoxy)phenyl]phenoxy]benzene
CID 22967305
2-hydroxy-5-[3-(4-methylphenyl)sulfonylphenoxy]benzoic acid
CID 19106016
3-(3-methylphenyl)sulfonylphenol
CID 134285490
4-(3-methylphenyl)sulfonylphenol
CID 19739466
methanesulfonic acid;3-(3-methylphenoxy)pyridine
CID 117068642

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-[3-(3-methylphenoxy)phenyl]sulfonylphenoxy]benzene?
The IUPAC name of 1-methyl-3-[3-[3-(3-methylphenoxy)phenyl]sulfonylphenoxy]benzene (CID 54209209) is 1-methyl-3-[3-[3-(3-methylphenoxy)phenyl]sulfonylphenoxy]benzene.
What is the SMILES notation for 1-methyl-3-[3-[3-(3-methylphenoxy)phenyl]sulfonylphenoxy]benzene?
The canonical SMILES for 1-methyl-3-[3-[3-(3-methylphenoxy)phenyl]sulfonylphenoxy]benzene is Cc1cccc(Oc2cccc(S(=O)(=O)c3cccc(Oc4cccc(C)c4)c3)c2)c1.
What is the InChIKey of 1-methyl-3-[3-[3-(3-methylphenoxy)phenyl]sulfonylphenoxy]benzene?
The InChIKey is PUTCAACWCORGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O4S/c1-19-7-3-9-21(15-19)29-23-11-5-13-25(17-23)31(27,28)26-14-6-12-24(18-26)30-22-10-4-8-20(2)16-22/h3-18H,1-2H3.
What are the key properties of 1-methyl-3-[3-[3-(3-methylphenoxy)phenyl]sulfonylphenoxy]benzene?
1-methyl-3-[3-[3-(3-methylphenoxy)phenyl]sulfonylphenoxy]benzene has a molecular weight of 430.53 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-[3-(3-methylphenoxy)phenyl]sulfonylphenoxy]benzene is sourced from PubChem (CID 54209209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).