5-acetamido-2-methoxybenzenesulfinic acid

C9H11NO4S — CID 23466770

IUPAC5-acetamido-2-methoxybenzenesulfinic acid
SMILESCOc1ccc(NC(C)=O)cc1S(=O)O
InChIInChI=1S/C9H11NO4S/c1-6(11)10-7-3-4-8(14-2)9(5-7)15(12)13/h3-5H,1-2H3,(H,10,11)(H,12,13)
InChIKeyFXJIWGIWRKFFAL-UHFFFAOYSA-N
MW229.26 g/mol
LogP1.23
Rot. Bonds3

About 5-acetamido-2-methoxybenzenesulfinic acid

5-acetamido-2-methoxybenzenesulfinic acid (PubChem CID 23466770) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is 5-acetamido-2-methoxybenzenesulfinic acid.

Molecular Properties

Compound Name5-acetamido-2-methoxybenzenesulfinic acid
PubChem CID23466770
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name5-acetamido-2-methoxybenzenesulfinic acid
SMILESCOc1ccc(NC(C)=O)cc1S(=O)O
InChIInChI=1S/C9H11NO4S/c1-6(11)10-7-3-4-8(14-2)9(5-7)15(12)13/h3-5H,1-2H3,(H,10,11)(H,12,13)
InChIKeyFXJIWGIWRKFFAL-UHFFFAOYSA-N
XLogP1.23
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-(sulfinoamino)benzenesulfinic acid
CID 152789365
4-acetamido-2,5-dimethoxybenzenesulfinic acid
CID 102438502
N-(4-methoxy-3-methylsulfanylphenyl)acetamide
CID 593064
N-[3-(hydroxymethyl)-4-methoxyphenyl]acetamide
CID 82469130
N-(4-acetyl-3-methoxyphenyl)acetamide
CID 13221159
N-(3-cyano-4-methoxyphenyl)acetamide
CID 5070081
2-(5-acetamido-2-methoxyphenyl)acetamide
CID 82494406
N-[3-(2-bromoacetyl)-4-methoxyphenyl]acetamide
CID 82489606
N-(4-acetamidophenyl)-N'-(3,4-dimethoxyphenyl)-2,2-dimethylpropanediamide
CID 108969664
N-[3-(4-chlorophenyl)-4-methoxyphenyl]acetamide
CID 10636150
N-[3-[4-(5-acetamido-2-methoxyphenyl)-2,5-dioxopiperazin-1-yl]-4-methoxyphenyl]acetamide
CID 45355039
N-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]acetamide
CID 141461725

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-methoxybenzenesulfinic acid?
The IUPAC name of 5-acetamido-2-methoxybenzenesulfinic acid (CID 23466770) is 5-acetamido-2-methoxybenzenesulfinic acid.
What is the SMILES notation for 5-acetamido-2-methoxybenzenesulfinic acid?
The canonical SMILES for 5-acetamido-2-methoxybenzenesulfinic acid is COc1ccc(NC(C)=O)cc1S(=O)O.
What is the InChIKey of 5-acetamido-2-methoxybenzenesulfinic acid?
The InChIKey is FXJIWGIWRKFFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-6(11)10-7-3-4-8(14-2)9(5-7)15(12)13/h3-5H,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 5-acetamido-2-methoxybenzenesulfinic acid?
5-acetamido-2-methoxybenzenesulfinic acid has a molecular weight of 229.26 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2-methoxybenzenesulfinic acid is sourced from PubChem (CID 23466770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).