(4-acetamido-3-methoxyphenyl) sulfate

C9H10NO6S- — CID 122164830

IUPAC(4-acetamido-3-methoxyphenyl) sulfate
SMILESCOc1cc(OS(=O)(=O)[O-])ccc1NC(C)=O
InChIInChI=1S/C9H11NO6S/c1-6(11)10-8-4-3-7(5-9(8)15-2)16-17(12,13)14/h3-5H,1-2H3,(H,10,11)(H,12,13,14)/p-1
InChIKeyNZKKXAGORRATJB-UHFFFAOYSA-M
MW260.25 g/mol
LogP0.49
Rot. Bonds4

About (4-acetamido-3-methoxyphenyl) sulfate

(4-acetamido-3-methoxyphenyl) sulfate (PubChem CID 122164830) has the molecular formula C9H10NO6S- and a molecular weight of 260.25 g/mol. Its IUPAC name is (4-acetamido-3-methoxyphenyl) sulfate.

Molecular Properties

Compound Name(4-acetamido-3-methoxyphenyl) sulfate
PubChem CID122164830
Molecular FormulaC9H10NO6S-
Molecular Weight260.25 g/mol
Exact Mass260.02
IUPAC Name(4-acetamido-3-methoxyphenyl) sulfate
SMILESCOc1cc(OS(=O)(=O)[O-])ccc1NC(C)=O
InChIInChI=1S/C9H11NO6S/c1-6(11)10-8-4-3-7(5-9(8)15-2)16-17(12,13)14/h3-5H,1-2H3,(H,10,11)(H,12,13,14)/p-1
InChIKeyNZKKXAGORRATJB-UHFFFAOYSA-M
XLogP0.49
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.49
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

N-(4-chloro-2-methoxyphenyl)acetamide
CID 593884
3-acetamido-N-(2,4-dimethoxyphenyl)-4-methoxybenzamide
CID 110764309
N-(2,4-dimethoxyphenyl)-2-methylprop-2-enamide
CID 101065891
N-[4-[(2-acetylphenyl)sulfamoyl]-2-methoxyphenyl]acetamide
CID 8603481
2-acetamido-5-methoxybenzoate
CID 6928297
N-(2,4,5-trimethoxyphenyl)acetamide
CID 54074808
2-[(4-acetamido-3-methoxyphenyl)sulfonylamino]-N-methylacetamide
CID 9302272
N-(2,4-dimethoxyphenyl)-2,2-dimethylpropanamide
CID 3713993
2-(2-acetamido-5-acetylphenoxy)-N-(2,4-dimethoxyphenyl)acetamide
CID 24534009
N-(2,4-dimethoxyphenyl)-2-[(4-methoxyphenyl)sulfonylamino]-2-methylpropanamide
CID 100784692
N-(4-formamido-2-methoxyphenyl)acetamide
CID 64990664
1-(2,4-dimethoxyphenyl)-3-(propan-2-ylideneamino)urea
CID 11988328

Frequently Asked Questions

What is the IUPAC name of (4-acetamido-3-methoxyphenyl) sulfate?
The IUPAC name of (4-acetamido-3-methoxyphenyl) sulfate (CID 122164830) is (4-acetamido-3-methoxyphenyl) sulfate.
What is the SMILES notation for (4-acetamido-3-methoxyphenyl) sulfate?
The canonical SMILES for (4-acetamido-3-methoxyphenyl) sulfate is COc1cc(OS(=O)(=O)[O-])ccc1NC(C)=O.
What is the InChIKey of (4-acetamido-3-methoxyphenyl) sulfate?
The InChIKey is NZKKXAGORRATJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11NO6S/c1-6(11)10-8-4-3-7(5-9(8)15-2)16-17(12,13)14/h3-5H,1-2H3,(H,10,11)(H,12,13,14)/p-1.
What are the key properties of (4-acetamido-3-methoxyphenyl) sulfate?
(4-acetamido-3-methoxyphenyl) sulfate has a molecular weight of 260.25 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamido-3-methoxyphenyl) sulfate is sourced from PubChem (CID 122164830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).