[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone;ethane;methanesulfonic acid

C36H36O7S2 — CID 90840479

IUPAC[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone;ethane;methanesulfonic acid
SMILESCC.CS(=O)(=O)O.Cc1ccc(C(=O)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Cc5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C33H26O4S.C2H6.CH4O3S/c1-24-7-11-27(12-8-24)33(34)28-13-15-29(16-14-28)37-30-17-21-32(22-18-30)38(35,36)31-19-9-26(10-20-31)23-25-5-3-2-4-6-25;1-2;1-5(2,3)4/h2-22H,23H2,1H3;1-2H3;1H3,(H,2,3,4)
InChIKeyFPMRIQQTVSYPQY-UHFFFAOYSA-N
MW644.81 g/mol
LogP7.97
Rot. Bonds8

About [4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone;ethane;methanesulfonic acid

[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone;ethane;methanesulfonic acid (PubChem CID 90840479) has the molecular formula C36H36O7S2 and a molecular weight of 644.81 g/mol. Its IUPAC name is [4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone;ethane;methanesulfonic acid.

Molecular Properties

Compound Name[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone;ethane;methanesulfonic acid
PubChem CID90840479
Molecular FormulaC36H36O7S2
Molecular Weight644.81 g/mol
Exact Mass644.19
IUPAC Name[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone;ethane;methanesulfonic acid
SMILESCC.CS(=O)(=O)O.Cc1ccc(C(=O)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Cc5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C33H26O4S.C2H6.CH4O3S/c1-24-7-11-27(12-8-24)33(34)28-13-15-29(16-14-28)37-30-17-21-32(22-18-30)38(35,36)31-19-9-26(10-20-31)23-25-5-3-2-4-6-25;1-2;1-5(2,3)4/h2-22H,23H2,1H3;1-2H3;1H3,(H,2,3,4)
InChIKeyFPMRIQQTVSYPQY-UHFFFAOYSA-N
XLogP7.97
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.81
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone
CID 58021566
1-[4-[4-[2-[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;ethane;methanesulfonic acid
CID 90830034
[4-[4-[9-[4-[4-(4-benzylbenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;[4-[4-[4-[4-(4-benzylbenzoyl)phenoxy]-3-phenylphenyl]-2-phenylphenoxy]phenyl]-(4-methylphenyl)methanone;9-[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-9-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]fluorene;4-[4-[4-(4-benzylphenyl)sulfonylphenoxy]-3-phenylphenyl]-1-[4-(4-methylphenyl)sulfonylphenoxy]-2-phenylbenzene;ethane;methanesulfonic acid
CID 158257887
(4-methylphenyl)-[4-[4-[4-[(4-methylphenyl)methyl]phenoxy]phenoxy]phenyl]methanone
CID 58983765
(4-methoxyphenyl)-[4-[4-[(4-methylphenyl)methyl]phenoxy]phenyl]methanone
CID 20789588
ethane;methanesulfonic acid;[4-[4-(4-methoxyphenoxy)phenoxy]phenyl]-(4-methylphenyl)methanone
CID 90873259
[4-(4-methylphenoxy)phenyl]-(4-phenoxyphenyl)methanone
CID 139804572
[4-[4-(4-methoxyphenyl)phenoxy]phenyl]-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]methanone
CID 58922237
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-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-methylphenyl)-[4-(4-phenylmethoxyphenoxy)phenyl]methanone
CID 58133171
methanesulfonic acid;1-[4-[4-[4-[4-(4-methoxyphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 90873606

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone;ethane;methanesulfonic acid?
The IUPAC name of [4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone;ethane;methanesulfonic acid (CID 90840479) is [4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone;ethane;methanesulfonic acid.
What is the SMILES notation for [4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone;ethane;methanesulfonic acid?
The canonical SMILES for [4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone;ethane;methanesulfonic acid is CC.CS(=O)(=O)O.Cc1ccc(C(=O)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Cc5ccccc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone;ethane;methanesulfonic acid?
The InChIKey is FPMRIQQTVSYPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26O4S.C2H6.CH4O3S/c1-24-7-11-27(12-8-24)33(34)28-13-15-29(16-14-28)37-30-17-21-32(22-18-30)38(35,36)31-19-9-26(10-20-31)23-25-5-3-2-4-6-25;1-2;1-5(2,3)4/h2-22H,23H2,1H3;1-2H3;1H3,(H,2,3,4).
What are the key properties of [4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone;ethane;methanesulfonic acid?
[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone;ethane;methanesulfonic acid has a molecular weight of 644.81 g/mol, XLogP of 7.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone;ethane;methanesulfonic acid is sourced from PubChem (CID 90840479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).