1-(4-methoxyphenyl)ethyl hydrogen sulfate

C9H12O5S — CID 155167289

IUPAC1-(4-methoxyphenyl)ethyl hydrogen sulfate
SMILESCOc1ccc(C(C)OS(=O)(=O)O)cc1
InChIInChI=1S/C9H12O5S/c1-7(14-15(10,11)12)8-3-5-9(13-2)6-4-8/h3-7H,1-2H3,(H,10,11,12)
InChIKeyIHTNDHPBVCFSOT-UHFFFAOYSA-N
MW232.26 g/mol
LogP1.58
Rot. Bonds4

About 1-(4-methoxyphenyl)ethyl hydrogen sulfate

1-(4-methoxyphenyl)ethyl hydrogen sulfate (PubChem CID 155167289) has the molecular formula C9H12O5S and a molecular weight of 232.26 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)ethyl hydrogen sulfate.

Molecular Properties

Compound Name1-(4-methoxyphenyl)ethyl hydrogen sulfate
PubChem CID155167289
Molecular FormulaC9H12O5S
Molecular Weight232.26 g/mol
Exact Mass232.04
IUPAC Name1-(4-methoxyphenyl)ethyl hydrogen sulfate
SMILESCOc1ccc(C(C)OS(=O)(=O)O)cc1
InChIInChI=1S/C9H12O5S/c1-7(14-15(10,11)12)8-3-5-9(13-2)6-4-8/h3-7H,1-2H3,(H,10,11,12)
InChIKeyIHTNDHPBVCFSOT-UHFFFAOYSA-N
XLogP1.58
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 51.58
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

[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl] hydrogen sulfate
CID 141158801
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl hydrogen sulfate
CID 174540871
O-[1-(4-methoxyphenyl)ethyl]hydroxylamine
CID 55269080
1-(4-methoxyphenyl)ethanesulfonyl chloride
CID 114999623
1-methoxy-4-[4-(1-methoxyethyl)phenyl]benzene
CID 139694053
1-[4-(4-methoxyphenyl)phenyl]ethyl acetate
CID 14297718
CID 175713586
CID 175713586
(1S)-1-(4-methoxyphenyl)sulfonylethanol
CID 95474142
hydroxy-(6-methoxynaphthalen-2-yl)methanesulfonic acid
CID 4161166
N-[(1S)-1-(4-methoxyphenyl)ethyl]methanesulfonamide
CID 81363887
(2R)-1,1-bis(4-methoxyphenyl)propan-2-ol
CID 91746525
(2S,3R)-3-(4-methoxyphenyl)butan-2-ol
CID 13481815

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)ethyl hydrogen sulfate?
The IUPAC name of 1-(4-methoxyphenyl)ethyl hydrogen sulfate (CID 155167289) is 1-(4-methoxyphenyl)ethyl hydrogen sulfate.
What is the SMILES notation for 1-(4-methoxyphenyl)ethyl hydrogen sulfate?
The canonical SMILES for 1-(4-methoxyphenyl)ethyl hydrogen sulfate is COc1ccc(C(C)OS(=O)(=O)O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)ethyl hydrogen sulfate?
The InChIKey is IHTNDHPBVCFSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5S/c1-7(14-15(10,11)12)8-3-5-9(13-2)6-4-8/h3-7H,1-2H3,(H,10,11,12).
What are the key properties of 1-(4-methoxyphenyl)ethyl hydrogen sulfate?
1-(4-methoxyphenyl)ethyl hydrogen sulfate has a molecular weight of 232.26 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)ethyl hydrogen sulfate is sourced from PubChem (CID 155167289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).