[2,3,4-tris(1-phenylethyl)phenyl] hydrogen sulfate

C30H30O4S — CID 67822105

IUPAC[2,3,4-tris(1-phenylethyl)phenyl] hydrogen sulfate
SMILESCC(c1ccccc1)c1ccc(OS(=O)(=O)O)c(C(C)c2ccccc2)c1C(C)c1ccccc1
InChIInChI=1S/C30H30O4S/c1-21(24-13-7-4-8-14-24)27-19-20-28(34-35(31,32)33)30(23(3)26-17-11-6-12-18-26)29(27)22(2)25-15-9-5-10-16-25/h4-23H,1-3H3,(H,31,32,33)
InChIKeyTVRZFZKROXHWOR-UHFFFAOYSA-N
MW486.63 g/mol
LogP7.32
Rot. Bonds8

About [2,3,4-tris(1-phenylethyl)phenyl] hydrogen sulfate

[2,3,4-tris(1-phenylethyl)phenyl] hydrogen sulfate (PubChem CID 67822105) has the molecular formula C30H30O4S and a molecular weight of 486.63 g/mol. Its IUPAC name is [2,3,4-tris(1-phenylethyl)phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[2,3,4-tris(1-phenylethyl)phenyl] hydrogen sulfate
PubChem CID67822105
Molecular FormulaC30H30O4S
Molecular Weight486.63 g/mol
Exact Mass486.19
IUPAC Name[2,3,4-tris(1-phenylethyl)phenyl] hydrogen sulfate
SMILESCC(c1ccccc1)c1ccc(OS(=O)(=O)O)c(C(C)c2ccccc2)c1C(C)c1ccccc1
InChIInChI=1S/C30H30O4S/c1-21(24-13-7-4-8-14-24)27-19-20-28(34-35(31,32)33)30(23(3)26-17-11-6-12-18-26)29(27)22(2)25-15-9-5-10-16-25/h4-23H,1-3H3,(H,31,32,33)
InChIKeyTVRZFZKROXHWOR-UHFFFAOYSA-N
XLogP7.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.63
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-tris(1-phenylethyl)-4-[2,3,4-tris(1-phenylethyl)phenoxy]benzene
CID 69457380
2-hydroxy-3,4-bis(1-phenylethyl)benzoic acid
CID 14454114
2-hydroxy-4-methyl-3,5-bis(1-phenylethyl)benzenesulfonic acid
CID 19033629
1-(1-phenylethyl)-2-[2-(1-phenylethyl)phenoxy]benzene
CID 69309160
2-[4-methyl-2,6-bis(1-phenylethyl)phenoxy]ethyl hydrogen sulfate
CID 153310754
1-phenylethanesulfonic acid
CID 10997746
1-phenylethylbenzene
CID 142851428
1-phenylethylbenzene
CID 11918
2-sulfooxybenzoic acid;sulfuric acid
CID 68615389
2-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 68956962
formic acid;2-sulfooxybenzoic acid
CID 175322032
[3-hydroxy-5-(2-phenylethenyl)-2-propan-2-ylphenyl] hydrogen sulfate
CID 171323387

Frequently Asked Questions

What is the IUPAC name of [2,3,4-tris(1-phenylethyl)phenyl] hydrogen sulfate?
The IUPAC name of [2,3,4-tris(1-phenylethyl)phenyl] hydrogen sulfate (CID 67822105) is [2,3,4-tris(1-phenylethyl)phenyl] hydrogen sulfate.
What is the SMILES notation for [2,3,4-tris(1-phenylethyl)phenyl] hydrogen sulfate?
The canonical SMILES for [2,3,4-tris(1-phenylethyl)phenyl] hydrogen sulfate is CC(c1ccccc1)c1ccc(OS(=O)(=O)O)c(C(C)c2ccccc2)c1C(C)c1ccccc1.
What is the InChIKey of [2,3,4-tris(1-phenylethyl)phenyl] hydrogen sulfate?
The InChIKey is TVRZFZKROXHWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O4S/c1-21(24-13-7-4-8-14-24)27-19-20-28(34-35(31,32)33)30(23(3)26-17-11-6-12-18-26)29(27)22(2)25-15-9-5-10-16-25/h4-23H,1-3H3,(H,31,32,33).
What are the key properties of [2,3,4-tris(1-phenylethyl)phenyl] hydrogen sulfate?
[2,3,4-tris(1-phenylethyl)phenyl] hydrogen sulfate has a molecular weight of 486.63 g/mol, XLogP of 7.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4-tris(1-phenylethyl)phenyl] hydrogen sulfate is sourced from PubChem (CID 67822105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).