2-[4-(aminomethoxy)phenyl]sulfonylethyl hydrogen sulfate

C9H13NO7S2 — CID 54164384

IUPAC2-[4-(aminomethoxy)phenyl]sulfonylethyl hydrogen sulfate
SMILESNCOc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1
InChIInChI=1S/C9H13NO7S2/c10-7-16-8-1-3-9(4-2-8)18(11,12)6-5-17-19(13,14)15/h1-4H,5-7,10H2,(H,13,14,15)
InChIKeyOQPYUOMVAZGUSK-UHFFFAOYSA-N
MW311.34 g/mol
LogP-0.43
Rot. Bonds7

About 2-[4-(aminomethoxy)phenyl]sulfonylethyl hydrogen sulfate

2-[4-(aminomethoxy)phenyl]sulfonylethyl hydrogen sulfate (PubChem CID 54164384) has the molecular formula C9H13NO7S2 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-[4-(aminomethoxy)phenyl]sulfonylethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[4-(aminomethoxy)phenyl]sulfonylethyl hydrogen sulfate
PubChem CID54164384
Molecular FormulaC9H13NO7S2
Molecular Weight311.34 g/mol
Exact Mass311.01
IUPAC Name2-[4-(aminomethoxy)phenyl]sulfonylethyl hydrogen sulfate
SMILESNCOc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1
InChIInChI=1S/C9H13NO7S2/c10-7-16-8-1-3-9(4-2-8)18(11,12)6-5-17-19(13,14)15/h1-4H,5-7,10H2,(H,13,14,15)
InChIKeyOQPYUOMVAZGUSK-UHFFFAOYSA-N
XLogP-0.43
TPSA132.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(sulfinoamino)-4-(2-sulfooxyethylsulfonyl)benzene
CID 90023014
2-[4-[2-[2-[2-[2-[2-[4-(2-sulfoethylsulfonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]sulfonylethanesulfonic acid
CID 122471101
tetrasodium;2-(4-diazenylphenyl)sulfonylethyl hydrogen sulfate;hydride
CID 174568998
4-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxyethylsulfonyl]aniline
CID 147476168
4-[2-(4-methylphenoxy)ethylsulfonyl]aniline
CID 39398000
4-[2-(4-fluorophenoxy)ethylsulfonyl]aniline
CID 39404405
2-[4-(3-methylbutoxy)phenyl]sulfonylethyl acetate
CID 151914028
4-[2-(benzenesulfonyl)ethoxy]benzoic acid
CID 43532538
2-(4-amino-3,5-dimethoxyphenyl)sulfonylethyl hydrogen sulfate
CID 88758775
1-[2-(sulfinatoamino)ethyl]-2-sulfo-4-(2-sulfooxyethylsulfonyl)benzene
CID 132582554
1,4-bis(2-methoxyethylsulfonyl)benzene
CID 121011835
4-[3-(4-fluorophenyl)sulfonylpropoxy]aniline
CID 43444223

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethoxy)phenyl]sulfonylethyl hydrogen sulfate?
The IUPAC name of 2-[4-(aminomethoxy)phenyl]sulfonylethyl hydrogen sulfate (CID 54164384) is 2-[4-(aminomethoxy)phenyl]sulfonylethyl hydrogen sulfate.
What is the SMILES notation for 2-[4-(aminomethoxy)phenyl]sulfonylethyl hydrogen sulfate?
The canonical SMILES for 2-[4-(aminomethoxy)phenyl]sulfonylethyl hydrogen sulfate is NCOc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1.
What is the InChIKey of 2-[4-(aminomethoxy)phenyl]sulfonylethyl hydrogen sulfate?
The InChIKey is OQPYUOMVAZGUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO7S2/c10-7-16-8-1-3-9(4-2-8)18(11,12)6-5-17-19(13,14)15/h1-4H,5-7,10H2,(H,13,14,15).
What are the key properties of 2-[4-(aminomethoxy)phenyl]sulfonylethyl hydrogen sulfate?
2-[4-(aminomethoxy)phenyl]sulfonylethyl hydrogen sulfate has a molecular weight of 311.34 g/mol, XLogP of -0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethoxy)phenyl]sulfonylethyl hydrogen sulfate is sourced from PubChem (CID 54164384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).