2-[4-methyl-2,6-bis(1-phenylethyl)phenoxy]ethyl hydrogen sulfate

C25H28O5S — CID 153310754

IUPAC2-[4-methyl-2,6-bis(1-phenylethyl)phenoxy]ethyl hydrogen sulfate
SMILESCc1cc(C(C)c2ccccc2)c(OCCOS(=O)(=O)O)c(C(C)c2ccccc2)c1
InChIInChI=1S/C25H28O5S/c1-18-16-23(19(2)21-10-6-4-7-11-21)25(29-14-15-30-31(26,27)28)24(17-18)20(3)22-12-8-5-9-13-22/h4-13,16-17,19-20H,14-15H2,1-3H3,(H,26,27,28)
InChIKeyALPPNDITIFQXOU-UHFFFAOYSA-N
MW440.56 g/mol
LogP5.50
Rot. Bonds9

About 2-[4-methyl-2,6-bis(1-phenylethyl)phenoxy]ethyl hydrogen sulfate

2-[4-methyl-2,6-bis(1-phenylethyl)phenoxy]ethyl hydrogen sulfate (PubChem CID 153310754) has the molecular formula C25H28O5S and a molecular weight of 440.56 g/mol. Its IUPAC name is 2-[4-methyl-2,6-bis(1-phenylethyl)phenoxy]ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[4-methyl-2,6-bis(1-phenylethyl)phenoxy]ethyl hydrogen sulfate
PubChem CID153310754
Molecular FormulaC25H28O5S
Molecular Weight440.56 g/mol
Exact Mass440.17
IUPAC Name2-[4-methyl-2,6-bis(1-phenylethyl)phenoxy]ethyl hydrogen sulfate
SMILESCc1cc(C(C)c2ccccc2)c(OCCOS(=O)(=O)O)c(C(C)c2ccccc2)c1
InChIInChI=1S/C25H28O5S/c1-18-16-23(19(2)21-10-6-4-7-11-21)25(29-14-15-30-31(26,27)28)24(17-18)20(3)22-12-8-5-9-13-22/h4-13,16-17,19-20H,14-15H2,1-3H3,(H,26,27,28)
InChIKeyALPPNDITIFQXOU-UHFFFAOYSA-N
XLogP5.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.56
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-methyl-2,6-bis(1-phenylethyl)phenoxy]ethyl sulfate
CID 153310753
2-[2,4,6-tris(1-phenylethyl)phenoxy]ethyl dihydrogen phosphate
CID 22978799
4-methyl-2,6-bis(1-phenylethyl)aniline;4-methyl-2,6-bis[(1R)-1-phenylethyl]aniline
CID 162252807
2-methylprop-2-enoic acid;1,3,5-tris(1-phenylethyl)-2-[2,4,6-tris(1-phenylethyl)phenoxy]benzene
CID 68867034
4-hydroxy-2-methyl-5-(1-phenylethyl)benzenesulfonic acid
CID 19033725
[2,3,4-tris(1-phenylethyl)phenyl] hydrogen sulfate
CID 67822105
2-phenyl-4-(2,4,6-trimethylphenoxy)butanoic acid
CID 82136541
N,N'-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]ethane-1,2-diimine
CID 11331952
2-tert-butyl-4-methyl-6-[(1R)-1-phenylethyl]phenol
CID 1271819
[3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate
CID 142685942
2-[2-[2-[5-methyl-2,4-bis(1-phenylethyl)phenoxy]ethoxy]ethoxy]ethanol
CID 71335154
1-[(2-methylpropan-2-yl)oxy]-3-[2,4,6-tris(1-phenylethyl)phenoxy]propan-2-ol
CID 138553566

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2,6-bis(1-phenylethyl)phenoxy]ethyl hydrogen sulfate?
The IUPAC name of 2-[4-methyl-2,6-bis(1-phenylethyl)phenoxy]ethyl hydrogen sulfate (CID 153310754) is 2-[4-methyl-2,6-bis(1-phenylethyl)phenoxy]ethyl hydrogen sulfate.
What is the SMILES notation for 2-[4-methyl-2,6-bis(1-phenylethyl)phenoxy]ethyl hydrogen sulfate?
The canonical SMILES for 2-[4-methyl-2,6-bis(1-phenylethyl)phenoxy]ethyl hydrogen sulfate is Cc1cc(C(C)c2ccccc2)c(OCCOS(=O)(=O)O)c(C(C)c2ccccc2)c1.
What is the InChIKey of 2-[4-methyl-2,6-bis(1-phenylethyl)phenoxy]ethyl hydrogen sulfate?
The InChIKey is ALPPNDITIFQXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O5S/c1-18-16-23(19(2)21-10-6-4-7-11-21)25(29-14-15-30-31(26,27)28)24(17-18)20(3)22-12-8-5-9-13-22/h4-13,16-17,19-20H,14-15H2,1-3H3,(H,26,27,28).
What are the key properties of 2-[4-methyl-2,6-bis(1-phenylethyl)phenoxy]ethyl hydrogen sulfate?
2-[4-methyl-2,6-bis(1-phenylethyl)phenoxy]ethyl hydrogen sulfate has a molecular weight of 440.56 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2,6-bis(1-phenylethyl)phenoxy]ethyl hydrogen sulfate is sourced from PubChem (CID 153310754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).