methanesulfonic acid;bis(1-[4-[4-(4-methylphenoxy)phenoxy]phenyl]ethanone)

C43H40O9S — CID 158564217

IUPACmethanesulfonic acid;bis(1-[4-[4-(4-methylphenoxy)phenoxy]phenyl]ethanone)
SMILESCC(=O)c1ccc(Oc2ccc(Oc3ccc(C)cc3)cc2)cc1.CC(=O)c1ccc(Oc2ccc(Oc3ccc(C)cc3)cc2)cc1.CS(=O)(=O)O
InChIInChI=1S/2C21H18O3.CH4O3S/c2*1-15-3-7-18(8-4-15)23-20-11-13-21(14-12-20)24-19-9-5-17(6-10-19)16(2)22;1-5(2,3)4/h2*3-14H,1-2H3;1H3,(H,2,3,4)
InChIKeyKSWFVDMKIHVSFY-UHFFFAOYSA-N
MW732.85 g/mol
LogP11.07
Rot. Bonds10

About methanesulfonic acid;bis(1-[4-[4-(4-methylphenoxy)phenoxy]phenyl]ethanone)

methanesulfonic acid;bis(1-[4-[4-(4-methylphenoxy)phenoxy]phenyl]ethanone) (PubChem CID 158564217) has the molecular formula C43H40O9S and a molecular weight of 732.85 g/mol. Its IUPAC name is methanesulfonic acid;bis(1-[4-[4-(4-methylphenoxy)phenoxy]phenyl]ethanone).

Molecular Properties

Compound Namemethanesulfonic acid;bis(1-[4-[4-(4-methylphenoxy)phenoxy]phenyl]ethanone)
PubChem CID158564217
Molecular FormulaC43H40O9S
Molecular Weight732.85 g/mol
Exact Mass732.24
IUPAC Namemethanesulfonic acid;bis(1-[4-[4-(4-methylphenoxy)phenoxy]phenyl]ethanone)
SMILESCC(=O)c1ccc(Oc2ccc(Oc3ccc(C)cc3)cc2)cc1.CC(=O)c1ccc(Oc2ccc(Oc3ccc(C)cc3)cc2)cc1.CS(=O)(=O)O
InChIInChI=1S/2C21H18O3.CH4O3S/c2*1-15-3-7-18(8-4-15)23-20-11-13-21(14-12-20)24-19-9-5-17(6-10-19)16(2)22;1-5(2,3)4/h2*3-14H,1-2H3;1H3,(H,2,3,4)
InChIKeyKSWFVDMKIHVSFY-UHFFFAOYSA-N
XLogP11.07
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.85
LogP ≤ 511.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methanesulfonic acid;1-[4-(4-methylphenoxy)phenyl]ethanone
CID 90969067
1-[4-[4-[4-[4-[4-(4-methylphenyl)phenoxy]phenoxy]phenyl]phenoxy]phenyl]ethanone
CID 126710300
ethane;methanesulfonic acid;[4-[4-(4-methoxyphenoxy)phenoxy]phenyl]-(4-methylphenyl)methanone
CID 90873259
(4-methoxyphenyl)-(4-methylphenyl)methanone;1-[4-[4-(4-methylphenoxy)benzoyl]phenyl]ethanone
CID 145054271
1-[3-acetyl-5-[4-[4-(4-methylphenoxy)phenoxy]benzoyl]phenyl]ethanone
CID 118516092
[4-[4-[4-(4-methoxybenzoyl)phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone;1-[4-[4-[4-[4-[4-(4-methylphenoxy)phenyl]phenoxy]benzoyl]phenoxy]phenyl]ethanone;1-[4-[4-[4-[4-[4-(4-methylphenyl)phenoxy]phenoxy]benzoyl]phenoxy]phenyl]ethanone;1-[4-[4-[4-[4-[4-(4-methylphenyl)phenoxy]phenoxy]benzoyl]phenyl]phenyl]ethanone
CID 158374432
[4-[4-[4-(4-methoxybenzoyl)benzoyl]phenoxy]phenyl]-(4-methylphenyl)methanone;(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methanone;(4-methoxyphenyl)-(4-methylphenyl)methanone;(4-methoxyphenyl)-[4-[4-(4-methylphenyl)phenoxy]phenyl]methanone;1-[4-[4-[4-[4-(4-methylphenoxy)benzoyl]phenoxy]benzoyl]phenyl]ethanone;1-[4-[4-[4-[4-(4-methylphenoxy)phenoxy]benzoyl]phenoxy]phenyl]ethanone;1-[4-[4-[4-[4-[4-[4-(4-methylphenoxy)phenyl]phenoxy]benzoyl]phenoxy]phenoxy]phenyl]ethanone;1-[4-[4-[4-[4-[4-(4-methylphenoxy)phenyl]phenoxy]benzoyl]phenoxy]phenyl]ethanone;1-[4-[4-[4-[4-[4-(4-methylphenyl)phenoxy]phenoxy]benzoyl]phenoxy]phenyl]ethanone
CID 158259629
[4-(4-methylphenoxy)phenyl]-(4-methylphenyl)methanone
CID 22389585
1-(4-methylphenyl)ethanone;hydrochloride
CID 172692328
4-(4-acetylphenoxy)benzoic acid
CID 60723234
[4-(4-acetylphenoxy)phenyl] acetate
CID 86194882
1-methyl-4-(4-prop-1-en-2-ylphenoxy)benzene
CID 147989654

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;bis(1-[4-[4-(4-methylphenoxy)phenoxy]phenyl]ethanone)?
The IUPAC name of methanesulfonic acid;bis(1-[4-[4-(4-methylphenoxy)phenoxy]phenyl]ethanone) (CID 158564217) is methanesulfonic acid;bis(1-[4-[4-(4-methylphenoxy)phenoxy]phenyl]ethanone).
What is the SMILES notation for methanesulfonic acid;bis(1-[4-[4-(4-methylphenoxy)phenoxy]phenyl]ethanone)?
The canonical SMILES for methanesulfonic acid;bis(1-[4-[4-(4-methylphenoxy)phenoxy]phenyl]ethanone) is CC(=O)c1ccc(Oc2ccc(Oc3ccc(C)cc3)cc2)cc1.CC(=O)c1ccc(Oc2ccc(Oc3ccc(C)cc3)cc2)cc1.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;bis(1-[4-[4-(4-methylphenoxy)phenoxy]phenyl]ethanone)?
The InChIKey is KSWFVDMKIHVSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H18O3.CH4O3S/c2*1-15-3-7-18(8-4-15)23-20-11-13-21(14-12-20)24-19-9-5-17(6-10-19)16(2)22;1-5(2,3)4/h2*3-14H,1-2H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;bis(1-[4-[4-(4-methylphenoxy)phenoxy]phenyl]ethanone)?
methanesulfonic acid;bis(1-[4-[4-(4-methylphenoxy)phenoxy]phenyl]ethanone) has a molecular weight of 732.85 g/mol, XLogP of 11.07, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;bis(1-[4-[4-(4-methylphenoxy)phenoxy]phenyl]ethanone) is sourced from PubChem (CID 158564217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).