1-methyl-4-[4-(4-phenoxyphenyl)sulfonylphenoxy]benzene

C25H20O4S — CID 3090041

IUPAC1-methyl-4-[4-(4-phenoxyphenyl)sulfonylphenoxy]benzene
SMILESCc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C25H20O4S/c1-19-7-9-21(10-8-19)29-23-13-17-25(18-14-23)30(26,27)24-15-11-22(12-16-24)28-20-5-3-2-4-6-20/h2-18H,1H3
InChIKeyMTCCIMLRPOQLQF-UHFFFAOYSA-N
MW416.50 g/mol
LogP6.41
Rot. Bonds6

About 1-methyl-4-[4-(4-phenoxyphenyl)sulfonylphenoxy]benzene

1-methyl-4-[4-(4-phenoxyphenyl)sulfonylphenoxy]benzene (PubChem CID 3090041) has the molecular formula C25H20O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-methyl-4-[4-(4-phenoxyphenyl)sulfonylphenoxy]benzene.

Molecular Properties

Compound Name1-methyl-4-[4-(4-phenoxyphenyl)sulfonylphenoxy]benzene
PubChem CID3090041
Molecular FormulaC25H20O4S
Molecular Weight416.50 g/mol
Exact Mass416.11
IUPAC Name1-methyl-4-[4-(4-phenoxyphenyl)sulfonylphenoxy]benzene
SMILESCc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C25H20O4S/c1-19-7-9-21(10-8-19)29-23-13-17-25(18-14-23)30(26,27)24-15-11-22(12-16-24)28-20-5-3-2-4-6-20/h2-18H,1H3
InChIKeyMTCCIMLRPOQLQF-UHFFFAOYSA-N
XLogP6.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Phenol, 4-((4-(phenylmethoxy)phenyl)sulfonyl)-
CID 113063
1-(Benzyloxy)-4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}benzene
CID 146026050
3-(4-Methoxy-benzenesulfonyl)-4-phenyl-butane-1-thiol
CID 19366830
Bps-mpe4
CID 14178379
1-Methyl-4-[(4-phenoxyphenyl)sulfonyl]benzene
CID 759355
1-Methyl-3-{4-[(4-methylphenyl)sulfonyl]phenoxy}benzene
CID 786799
N-{[4-(Benzyloxy)phenyl](methyl)-lambda4-sulfanylidene}-4-methylbenzenesulfonamide
CID 9583267
Oxirane, 2-methyl-2-((4-((4-(phenylmethoxy)phenyl)sulfonyl)phenoxy)methyl)-
CID 11718506
4,4'-(Oxybis(4,1-phenylenesulfonyl))bis(4-methylpentan-2-one)
CID 1121835
[4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylbut-1-en-2-yl]phenyl] acetate
CID 11362161
(4-Methylphenyl) 3-(4-methylphenyl)sulfonylpropanoate
CID 24856184
3-(4-Methoxy-benzenesulfonyl)-3-phenyl-propane-1-thiol
CID 19366819

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(4-phenoxyphenyl)sulfonylphenoxy]benzene?
The IUPAC name of 1-methyl-4-[4-(4-phenoxyphenyl)sulfonylphenoxy]benzene (CID 3090041) is 1-methyl-4-[4-(4-phenoxyphenyl)sulfonylphenoxy]benzene.
What is the SMILES notation for 1-methyl-4-[4-(4-phenoxyphenyl)sulfonylphenoxy]benzene?
The canonical SMILES for 1-methyl-4-[4-(4-phenoxyphenyl)sulfonylphenoxy]benzene is Cc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 1-methyl-4-[4-(4-phenoxyphenyl)sulfonylphenoxy]benzene?
The InChIKey is MTCCIMLRPOQLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O4S/c1-19-7-9-21(10-8-19)29-23-13-17-25(18-14-23)30(26,27)24-15-11-22(12-16-24)28-20-5-3-2-4-6-20/h2-18H,1H3.
What are the key properties of 1-methyl-4-[4-(4-phenoxyphenyl)sulfonylphenoxy]benzene?
1-methyl-4-[4-(4-phenoxyphenyl)sulfonylphenoxy]benzene has a molecular weight of 416.50 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(4-phenoxyphenyl)sulfonylphenoxy]benzene is sourced from PubChem (CID 3090041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).