1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl hydrogen sulfate

C12H18O5S — CID 174540871

IUPAC1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl hydrogen sulfate
SMILESCC(OS(=O)(=O)O)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C12H18O5S/c1-9(17-18(13,14)15)10-5-7-11(8-6-10)16-12(2,3)4/h5-9H,1-4H3,(H,13,14,15)
InChIKeyBSESVKXZIZVVTF-UHFFFAOYSA-N
MW274.34 g/mol
LogP2.74
Rot. Bonds4

About 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl hydrogen sulfate

1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl hydrogen sulfate (PubChem CID 174540871) has the molecular formula C12H18O5S and a molecular weight of 274.34 g/mol. Its IUPAC name is 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl hydrogen sulfate.

Molecular Properties

Compound Name1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl hydrogen sulfate
PubChem CID174540871
Molecular FormulaC12H18O5S
Molecular Weight274.34 g/mol
Exact Mass274.09
IUPAC Name1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl hydrogen sulfate
SMILESCC(OS(=O)(=O)O)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C12H18O5S/c1-9(17-18(13,14)15)10-5-7-11(8-6-10)16-12(2,3)4/h5-9H,1-4H3,(H,13,14,15)
InChIKeyBSESVKXZIZVVTF-UHFFFAOYSA-N
XLogP2.74
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl hydrogen sulfate?
The IUPAC name of 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl hydrogen sulfate (CID 174540871) is 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl hydrogen sulfate.
What is the SMILES notation for 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl hydrogen sulfate?
The canonical SMILES for 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl hydrogen sulfate is CC(OS(=O)(=O)O)c1ccc(OC(C)(C)C)cc1.
What is the InChIKey of 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl hydrogen sulfate?
The InChIKey is BSESVKXZIZVVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5S/c1-9(17-18(13,14)15)10-5-7-11(8-6-10)16-12(2,3)4/h5-9H,1-4H3,(H,13,14,15).
What are the key properties of 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl hydrogen sulfate?
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl hydrogen sulfate has a molecular weight of 274.34 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl hydrogen sulfate is sourced from PubChem (CID 174540871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).