[4-[(2S)-2-azaniumyl-3-methoxy-3-oxopropyl]phenyl] sulfate

C10H13NO6S — CID 138319373

IUPAC[4-[(2S)-2-azaniumyl-3-methoxy-3-oxopropyl]phenyl] sulfate
SMILESCOC(=O)[C@@H]([NH3+])Cc1ccc(OS(=O)(=O)[O-])cc1
InChIInChI=1S/C10H13NO6S/c1-16-10(12)9(11)6-7-2-4-8(5-3-7)17-18(13,14)15/h2-5,9H,6,11H2,1H3,(H,13,14,15)/t9-/m0/s1
InChIKeyVBDFIILFQPTRLI-VIFPVBQESA-N
MW275.28 g/mol
LogP-1.15
Rot. Bonds5

About [4-[(2S)-2-azaniumyl-3-methoxy-3-oxopropyl]phenyl] sulfate

[4-[(2S)-2-azaniumyl-3-methoxy-3-oxopropyl]phenyl] sulfate (PubChem CID 138319373) has the molecular formula C10H13NO6S and a molecular weight of 275.28 g/mol. Its IUPAC name is [4-[(2S)-2-azaniumyl-3-methoxy-3-oxopropyl]phenyl] sulfate.

Molecular Properties

Compound Name[4-[(2S)-2-azaniumyl-3-methoxy-3-oxopropyl]phenyl] sulfate
PubChem CID138319373
Molecular FormulaC10H13NO6S
Molecular Weight275.28 g/mol
Exact Mass275.05
IUPAC Name[4-[(2S)-2-azaniumyl-3-methoxy-3-oxopropyl]phenyl] sulfate
SMILESCOC(=O)[C@@H]([NH3+])Cc1ccc(OS(=O)(=O)[O-])cc1
InChIInChI=1S/C10H13NO6S/c1-16-10(12)9(11)6-7-2-4-8(5-3-7)17-18(13,14)15/h2-5,9H,6,11H2,1H3,(H,13,14,15)/t9-/m0/s1
InChIKeyVBDFIILFQPTRLI-VIFPVBQESA-N
XLogP-1.15
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 5-1.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-3-[4-(difluoromethoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium
CID 2341976
[(2S)-3-(4-iodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 10569268
[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]azanium chloride
CID 11138497
[3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium;methane
CID 158109254
[4-(2-aminoethyl)phenyl] sulfate
CID 50936769
4-(2-azaniumyl-3-methoxy-3-oxopropyl)-2-nitrophenolate
CID 4067595
[3-(4-hydroxy-3,5-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]azanium
CID 23378247
methyl 3-amino-2-[(4-methoxyphenyl)methyl]-3-oxopropanoate
CID 174993577
[(2R)-3-(4-hydroxy-3,5-diiodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium
CID 76764107
[(2R)-3-(3-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]azanium
CID 7020806
4-[(2S)-2-azaniumyl-2-carboxyethyl]benzenesulfonate
CID 139070285
(4-butylphenyl) sulfate
CID 59815367

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-azaniumyl-3-methoxy-3-oxopropyl]phenyl] sulfate?
The IUPAC name of [4-[(2S)-2-azaniumyl-3-methoxy-3-oxopropyl]phenyl] sulfate (CID 138319373) is [4-[(2S)-2-azaniumyl-3-methoxy-3-oxopropyl]phenyl] sulfate.
What is the SMILES notation for [4-[(2S)-2-azaniumyl-3-methoxy-3-oxopropyl]phenyl] sulfate?
The canonical SMILES for [4-[(2S)-2-azaniumyl-3-methoxy-3-oxopropyl]phenyl] sulfate is COC(=O)[C@@H]([NH3+])Cc1ccc(OS(=O)(=O)[O-])cc1.
What is the InChIKey of [4-[(2S)-2-azaniumyl-3-methoxy-3-oxopropyl]phenyl] sulfate?
The InChIKey is VBDFIILFQPTRLI-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13NO6S/c1-16-10(12)9(11)6-7-2-4-8(5-3-7)17-18(13,14)15/h2-5,9H,6,11H2,1H3,(H,13,14,15)/t9-/m0/s1.
What are the key properties of [4-[(2S)-2-azaniumyl-3-methoxy-3-oxopropyl]phenyl] sulfate?
[4-[(2S)-2-azaniumyl-3-methoxy-3-oxopropyl]phenyl] sulfate has a molecular weight of 275.28 g/mol, XLogP of -1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-azaniumyl-3-methoxy-3-oxopropyl]phenyl] sulfate is sourced from PubChem (CID 138319373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).