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

C12H18O5S — CID 141158801

IUPAC[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl] hydrogen sulfate
SMILESC[C@H](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)/t9-/m0/s1
InChIKeyBSESVKXZIZVVTF-VIFPVBQESA-N
MW274.34 g/mol
LogP2.74
Rot. Bonds4

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

[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl] hydrogen sulfate (PubChem CID 141158801) has the molecular formula C12H18O5S and a molecular weight of 274.34 g/mol. Its IUPAC name is [(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl] hydrogen sulfate.

Molecular Properties

Compound Name[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl] hydrogen sulfate
PubChem CID141158801
Molecular FormulaC12H18O5S
Molecular Weight274.34 g/mol
Exact Mass274.09
IUPAC Name[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl] hydrogen sulfate
SMILESC[C@H](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)/t9-/m0/s1
InChIKeyBSESVKXZIZVVTF-VIFPVBQESA-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'}

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Related Compounds

1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl hydrogen sulfate
CID 174540871
1-(4-methoxyphenyl)ethyl hydrogen sulfate
CID 155167289
1-(4-aminophenyl)ethyl hydrogen sulfate
CID 174714190
2-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-ol
CID 22486849
1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene
CID 70933188
4-[(2-methylpropan-2-yl)oxy]phenol;tris(trifluoromethanesulfonic acid)
CID 161450593
[4-[4-[(2-methylpropan-2-yl)oxy]benzoyl]phenyl]-(4-propan-2-ylphenyl)methanone
CID 145003434
1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 153455633
4-[(2-methylpropan-2-yl)oxy]benzenethiol;trifluoromethanesulfonic acid
CID 171923746
2-amino-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]acetic acid
CID 77128830
1-tert-butyl-4-[1-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenoxy]phenyl]ethyl]benzene
CID 155477330
1-(4-tert-butylphenyl)ethyl methanesulfonate
CID 102620879

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl] hydrogen sulfate?
The IUPAC name of [(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl] hydrogen sulfate (CID 141158801) is [(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl] hydrogen sulfate.
What is the SMILES notation for [(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl] hydrogen sulfate?
The canonical SMILES for [(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl] hydrogen sulfate is C[C@H](OS(=O)(=O)O)c1ccc(OC(C)(C)C)cc1.
What is the InChIKey of [(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl] hydrogen sulfate?
The InChIKey is BSESVKXZIZVVTF-VIFPVBQESA-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)/t9-/m0/s1.
What are the key properties of [(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl] hydrogen sulfate?
[(1S)-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 [(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl] hydrogen sulfate is sourced from PubChem (CID 141158801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).