3-acetamido-5-methoxybenzenesulfinic acid

C9H11NO4S — CID 101304035

IUPAC3-acetamido-5-methoxybenzenesulfinic acid
SMILESCOc1cc(NC(C)=O)cc(S(=O)O)c1
InChIInChI=1S/C9H11NO4S/c1-6(11)10-7-3-8(14-2)5-9(4-7)15(12)13/h3-5H,1-2H3,(H,10,11)(H,12,13)
InChIKeyKMAJJHFDMFENSI-UHFFFAOYSA-N
MW229.26 g/mol
LogP1.23
Rot. Bonds3

About 3-acetamido-5-methoxybenzenesulfinic acid

3-acetamido-5-methoxybenzenesulfinic acid (PubChem CID 101304035) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is 3-acetamido-5-methoxybenzenesulfinic acid.

Molecular Properties

Compound Name3-acetamido-5-methoxybenzenesulfinic acid
PubChem CID101304035
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name3-acetamido-5-methoxybenzenesulfinic acid
SMILESCOc1cc(NC(C)=O)cc(S(=O)O)c1
InChIInChI=1S/C9H11NO4S/c1-6(11)10-7-3-8(14-2)5-9(4-7)15(12)13/h3-5H,1-2H3,(H,10,11)(H,12,13)
InChIKeyKMAJJHFDMFENSI-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

N-(3,5-dimethoxyphenyl)acetamide
CID 702039
N-[4-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]acetamide
CID 108869362
methane;N-(3-methoxyphenyl)acetamide
CID 161026095
N-(3,5-diacetamidophenyl)acetamide
CID 12731559
sodium;4-acetamidobenzenesulfinic acid;hydride
CID 173018720
5-acetamido-2-methoxybenzenesulfinic acid
CID 23466770
N-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 56973232
N-[4-[(3,5-dimethoxyanilino)methyl]phenyl]acetamide
CID 43824322
N-(4-methoxy-2,6-dimethylphenyl)acetamide
CID 5268765
N-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]acetamide
CID 6467465
N-(3,5-dimethoxyphenyl)-2,2,2-trifluoroacetamide
CID 885871
N-(3,5-dimethoxyphenyl)-2-sulfanylacetamide
CID 2971820

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-5-methoxybenzenesulfinic acid?
The IUPAC name of 3-acetamido-5-methoxybenzenesulfinic acid (CID 101304035) is 3-acetamido-5-methoxybenzenesulfinic acid.
What is the SMILES notation for 3-acetamido-5-methoxybenzenesulfinic acid?
The canonical SMILES for 3-acetamido-5-methoxybenzenesulfinic acid is COc1cc(NC(C)=O)cc(S(=O)O)c1.
What is the InChIKey of 3-acetamido-5-methoxybenzenesulfinic acid?
The InChIKey is KMAJJHFDMFENSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-6(11)10-7-3-8(14-2)5-9(4-7)15(12)13/h3-5H,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 3-acetamido-5-methoxybenzenesulfinic acid?
3-acetamido-5-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 3-acetamido-5-methoxybenzenesulfinic acid is sourced from PubChem (CID 101304035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).