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

C25H27O5S- — CID 153310753

IUPAC2-[4-methyl-2,6-bis(1-phenylethyl)phenoxy]ethyl 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)/p-1
InChIKeyALPPNDITIFQXOU-UHFFFAOYSA-M
MW439.55 g/mol
LogP5.15
Rot. Bonds9

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

2-[4-methyl-2,6-bis(1-phenylethyl)phenoxy]ethyl sulfate (PubChem CID 153310753) has the molecular formula C25H27O5S- and a molecular weight of 439.55 g/mol. Its IUPAC name is 2-[4-methyl-2,6-bis(1-phenylethyl)phenoxy]ethyl sulfate.

Molecular Properties

Compound Name2-[4-methyl-2,6-bis(1-phenylethyl)phenoxy]ethyl sulfate
PubChem CID153310753
Molecular FormulaC25H27O5S-
Molecular Weight439.55 g/mol
Exact Mass439.16
IUPAC Name2-[4-methyl-2,6-bis(1-phenylethyl)phenoxy]ethyl 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)/p-1
InChIKeyALPPNDITIFQXOU-UHFFFAOYSA-M
XLogP5.15
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.55
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-methyl-2,6-bis(1-phenylethyl)phenoxy]ethyl hydrogen sulfate
CID 153310754
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
sodium 2-(2,4-dimethylphenoxy)ethyl sulfate
CID 22892677
N,N'-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]ethane-1,2-diimine
CID 11331952
4-methyl-2-(1-phenylethyl)benzenethiol
CID 24822888
2-methylprop-2-enoic acid;1,3,5-tris(1-phenylethyl)-2-[2,4,6-tris(1-phenylethyl)phenoxy]benzene
CID 68867034
4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]-2H-imidazole
CID 178184490
2-methyl-1,3-bis(1-phenylethyl)benzene
CID 58862393
4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazol-1-ium
CID 155316522
2-phenyl-4-(2,4,6-trimethylphenoxy)butanoic acid
CID 82136541
2-tert-butyl-4-methyl-6-[(1R)-1-phenylethyl]phenol
CID 1271819

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2,6-bis(1-phenylethyl)phenoxy]ethyl sulfate?
The IUPAC name of 2-[4-methyl-2,6-bis(1-phenylethyl)phenoxy]ethyl sulfate (CID 153310753) is 2-[4-methyl-2,6-bis(1-phenylethyl)phenoxy]ethyl sulfate.
What is the SMILES notation for 2-[4-methyl-2,6-bis(1-phenylethyl)phenoxy]ethyl sulfate?
The canonical SMILES for 2-[4-methyl-2,6-bis(1-phenylethyl)phenoxy]ethyl 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 sulfate?
The InChIKey is ALPPNDITIFQXOU-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[4-methyl-2,6-bis(1-phenylethyl)phenoxy]ethyl sulfate?
2-[4-methyl-2,6-bis(1-phenylethyl)phenoxy]ethyl sulfate has a molecular weight of 439.55 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2,6-bis(1-phenylethyl)phenoxy]ethyl sulfate is sourced from PubChem (CID 153310753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).