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

C16H18O5S — CID 90969067

IUPACmethanesulfonic acid;1-[4-(4-methylphenoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2ccc(C)cc2)cc1.CS(=O)(=O)O
InChIInChI=1S/C15H14O2.CH4O3S/c1-11-3-7-14(8-4-11)17-15-9-5-13(6-10-15)12(2)16;1-5(2,3)4/h3-10H,1-2H3;1H3,(H,2,3,4)
InChIKeyAURJHIKVMOAORA-UHFFFAOYSA-N
MW322.38 g/mol
LogP3.49
Rot. Bonds3

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

methanesulfonic acid;1-[4-(4-methylphenoxy)phenyl]ethanone (PubChem CID 90969067) has the molecular formula C16H18O5S and a molecular weight of 322.38 g/mol. Its IUPAC name is methanesulfonic acid;1-[4-(4-methylphenoxy)phenyl]ethanone.

Molecular Properties

Compound Namemethanesulfonic acid;1-[4-(4-methylphenoxy)phenyl]ethanone
PubChem CID90969067
Molecular FormulaC16H18O5S
Molecular Weight322.38 g/mol
Exact Mass322.09
IUPAC Namemethanesulfonic acid;1-[4-(4-methylphenoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2ccc(C)cc2)cc1.CS(=O)(=O)O
InChIInChI=1S/C15H14O2.CH4O3S/c1-11-3-7-14(8-4-11)17-15-9-5-13(6-10-15)12(2)16;1-5(2,3)4/h3-10H,1-2H3;1H3,(H,2,3,4)
InChIKeyAURJHIKVMOAORA-UHFFFAOYSA-N
XLogP3.49
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methanesulfonic acid;bis(1-[4-[4-(4-methylphenoxy)phenoxy]phenyl]ethanone)
CID 158564217
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;1-[4-(4-methylphenoxy)phenyl]ethanone?
The IUPAC name of methanesulfonic acid;1-[4-(4-methylphenoxy)phenyl]ethanone (CID 90969067) is methanesulfonic acid;1-[4-(4-methylphenoxy)phenyl]ethanone.
What is the SMILES notation for methanesulfonic acid;1-[4-(4-methylphenoxy)phenyl]ethanone?
The canonical SMILES for methanesulfonic acid;1-[4-(4-methylphenoxy)phenyl]ethanone is CC(=O)c1ccc(Oc2ccc(C)cc2)cc1.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;1-[4-(4-methylphenoxy)phenyl]ethanone?
The InChIKey is AURJHIKVMOAORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2.CH4O3S/c1-11-3-7-14(8-4-11)17-15-9-5-13(6-10-15)12(2)16;1-5(2,3)4/h3-10H,1-2H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;1-[4-(4-methylphenoxy)phenyl]ethanone?
methanesulfonic acid;1-[4-(4-methylphenoxy)phenyl]ethanone has a molecular weight of 322.38 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;1-[4-(4-methylphenoxy)phenyl]ethanone is sourced from PubChem (CID 90969067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).