3-(4-methoxyphenyl)-3-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-2H-inden-1-one

C35H28O5S — CID 161104122

IUPAC3-(4-methoxyphenyl)-3-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-2H-inden-1-one
SMILESCOc1ccc(C2(c3ccc(Oc4ccc(S(=O)(=O)c5ccc(C)cc5)cc4)cc3)CC(=O)c3ccccc32)cc1
InChIInChI=1S/C35H28O5S/c1-24-7-19-30(20-8-24)41(37,38)31-21-17-29(18-22-31)40-28-15-11-26(12-16-28)35(25-9-13-27(39-2)14-10-25)23-34(36)32-5-3-4-6-33(32)35/h3-22H,23H2,1-2H3
InChIKeySSOLNNGEXBLKRL-UHFFFAOYSA-N
MW560.67 g/mol
LogP7.55
Rot. Bonds7

About 3-(4-methoxyphenyl)-3-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-2H-inden-1-one

3-(4-methoxyphenyl)-3-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-2H-inden-1-one (PubChem CID 161104122) has the molecular formula C35H28O5S and a molecular weight of 560.67 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-3-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-2H-inden-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-3-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-2H-inden-1-one
PubChem CID161104122
Molecular FormulaC35H28O5S
Molecular Weight560.67 g/mol
Exact Mass560.17
IUPAC Name3-(4-methoxyphenyl)-3-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-2H-inden-1-one
SMILESCOc1ccc(C2(c3ccc(Oc4ccc(S(=O)(=O)c5ccc(C)cc5)cc4)cc3)CC(=O)c3ccccc32)cc1
InChIInChI=1S/C35H28O5S/c1-24-7-19-30(20-8-24)41(37,38)31-21-17-29(18-22-31)40-28-15-11-26(12-16-28)35(25-9-13-27(39-2)14-10-25)23-34(36)32-5-3-4-6-33(32)35/h3-22H,23H2,1-2H3
InChIKeySSOLNNGEXBLKRL-UHFFFAOYSA-N
XLogP7.55
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.67
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methane;[4-[4-[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone
CID 160735340
1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonyl-4-methylbenzene
CID 158042386
1-[4-[4-[1-(4-methoxyphenyl)-3,3-dimethylcyclopentyl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 58451667
[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]methanone;[3-[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]benzoyl]phenyl]-[4-[4-[9-(4-methylphenyl)fluoren-9-yl]phenoxy]phenyl]methanone
CID 158080049
methanesulfonic acid;1-[4-[4-[4-[4-(4-methoxyphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 90873606
[4-[4-(4-methoxyphenyl)phenoxy]phenyl]-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]methanone
CID 58922237
N-[4-[4-(N-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]anilino)phenyl]phenyl]-4-methyl-N-phenylaniline
CID 23397817
(4-methoxyphenyl)-methylidene-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]-oxo-λ6-sulfane
CID 144623140
methane;(4-methoxyphenyl)-[4-[4-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]methanone;[4-[4-(4-methoxyphenyl)phenoxy]phenyl]-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]methanone
CID 158386914
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
ethane;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)sulfonylphenyl]phenyl]sulfonyl-4-methylbenzene
CID 158604521

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-3-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-2H-inden-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-3-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-2H-inden-1-one (CID 161104122) is 3-(4-methoxyphenyl)-3-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-2H-inden-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-3-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-2H-inden-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-3-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-2H-inden-1-one is COc1ccc(C2(c3ccc(Oc4ccc(S(=O)(=O)c5ccc(C)cc5)cc4)cc3)CC(=O)c3ccccc32)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-3-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-2H-inden-1-one?
The InChIKey is SSOLNNGEXBLKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28O5S/c1-24-7-19-30(20-8-24)41(37,38)31-21-17-29(18-22-31)40-28-15-11-26(12-16-28)35(25-9-13-27(39-2)14-10-25)23-34(36)32-5-3-4-6-33(32)35/h3-22H,23H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-3-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-2H-inden-1-one?
3-(4-methoxyphenyl)-3-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-2H-inden-1-one has a molecular weight of 560.67 g/mol, XLogP of 7.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-3-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-2H-inden-1-one is sourced from PubChem (CID 161104122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).