4-methyl-2-[2-(4-phenoxyphenoxy)ethyl]benzenesulfonic acid

C21H20O5S — CID 54406005

IUPAC4-methyl-2-[2-(4-phenoxyphenoxy)ethyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCOc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C21H20O5S/c1-16-7-12-21(27(22,23)24)17(15-16)13-14-25-18-8-10-20(11-9-18)26-19-5-3-2-4-6-19/h2-12,15H,13-14H2,1H3,(H,22,23,24)
InChIKeyVQSIEOOXPUCMQC-UHFFFAOYSA-N
MW384.45 g/mol
LogP4.66
Rot. Bonds7

About 4-methyl-2-[2-(4-phenoxyphenoxy)ethyl]benzenesulfonic acid

4-methyl-2-[2-(4-phenoxyphenoxy)ethyl]benzenesulfonic acid (PubChem CID 54406005) has the molecular formula C21H20O5S and a molecular weight of 384.45 g/mol. Its IUPAC name is 4-methyl-2-[2-(4-phenoxyphenoxy)ethyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-[2-(4-phenoxyphenoxy)ethyl]benzenesulfonic acid
PubChem CID54406005
Molecular FormulaC21H20O5S
Molecular Weight384.45 g/mol
Exact Mass384.10
IUPAC Name4-methyl-2-[2-(4-phenoxyphenoxy)ethyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCOc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C21H20O5S/c1-16-7-12-21(27(22,23)24)17(15-16)13-14-25-18-8-10-20(11-9-18)26-19-5-3-2-4-6-19/h2-12,15H,13-14H2,1H3,(H,22,23,24)
InChIKeyVQSIEOOXPUCMQC-UHFFFAOYSA-N
XLogP4.66
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 54.66
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

4-methyl-2-(2-phenylmethoxyethyl)benzenesulfonic acid
CID 87200037
4-methyl-2-(2-phenylethyl)benzenesulfonic acid
CID 19769457
5-methyl-2-phenoxybenzenesulfonic acid
CID 150904411
4-methyl-2-(2-oxopropyl)benzenesulfonic acid
CID 19030411
4-methyl-2-[3-[3-[3-(5-methyl-2-sulfophenyl)propyl]phenyl]propyl]benzenesulfonic acid
CID 129185635
2-[(3S)-3-hydroxy-4-(5-methyl-2-sulfophenyl)butyl]-4-methylbenzenesulfonic acid
CID 118646437
4-methyl-2-prop-2-ynylbenzenesulfonic acid
CID 87262958
2-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid
CID 163510455
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
4-methyl-2-[2-[2-[2-[4-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid
CID 123260250
2-(fluoromethyl)-4-methylbenzenesulfonic acid
CID 87154688
hydroxy-[4-methyl-3-(2-phenoxyethyl)phenyl]-oxo-sulfanylidene-lambda6-sulfane
CID 19596119

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(4-phenoxyphenoxy)ethyl]benzenesulfonic acid?
The IUPAC name of 4-methyl-2-[2-(4-phenoxyphenoxy)ethyl]benzenesulfonic acid (CID 54406005) is 4-methyl-2-[2-(4-phenoxyphenoxy)ethyl]benzenesulfonic acid.
What is the SMILES notation for 4-methyl-2-[2-(4-phenoxyphenoxy)ethyl]benzenesulfonic acid?
The canonical SMILES for 4-methyl-2-[2-(4-phenoxyphenoxy)ethyl]benzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CCOc2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of 4-methyl-2-[2-(4-phenoxyphenoxy)ethyl]benzenesulfonic acid?
The InChIKey is VQSIEOOXPUCMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5S/c1-16-7-12-21(27(22,23)24)17(15-16)13-14-25-18-8-10-20(11-9-18)26-19-5-3-2-4-6-19/h2-12,15H,13-14H2,1H3,(H,22,23,24).
What are the key properties of 4-methyl-2-[2-(4-phenoxyphenoxy)ethyl]benzenesulfonic acid?
4-methyl-2-[2-(4-phenoxyphenoxy)ethyl]benzenesulfonic acid has a molecular weight of 384.45 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(4-phenoxyphenoxy)ethyl]benzenesulfonic acid is sourced from PubChem (CID 54406005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).