2-amino-3,6-dimethoxybenzenesulfonic acid

C8H11NO5S — CID 19746586

IUPAC2-amino-3,6-dimethoxybenzenesulfonic acid
SMILESCOc1ccc(OC)c(S(=O)(=O)O)c1N
InChIInChI=1S/C8H11NO5S/c1-13-5-3-4-6(14-2)8(7(5)9)15(10,11)12/h3-4H,9H2,1-2H3,(H,10,11,12)
InChIKeyPZRXCOPZAXPEEQ-UHFFFAOYSA-N
MW233.24 g/mol
LogP0.53
Rot. Bonds3

About 2-amino-3,6-dimethoxybenzenesulfonic acid

2-amino-3,6-dimethoxybenzenesulfonic acid (PubChem CID 19746586) has the molecular formula C8H11NO5S and a molecular weight of 233.24 g/mol. Its IUPAC name is 2-amino-3,6-dimethoxybenzenesulfonic acid.

Molecular Properties

Compound Name2-amino-3,6-dimethoxybenzenesulfonic acid
PubChem CID19746586
Molecular FormulaC8H11NO5S
Molecular Weight233.24 g/mol
Exact Mass233.04
IUPAC Name2-amino-3,6-dimethoxybenzenesulfonic acid
SMILESCOc1ccc(OC)c(S(=O)(=O)O)c1N
InChIInChI=1S/C8H11NO5S/c1-13-5-3-4-6(14-2)8(7(5)9)15(10,11)12/h3-4H,9H2,1-2H3,(H,10,11,12)
InChIKeyPZRXCOPZAXPEEQ-UHFFFAOYSA-N
XLogP0.53
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3,6-dimethoxybenzenesulfonic acid?
The IUPAC name of 2-amino-3,6-dimethoxybenzenesulfonic acid (CID 19746586) is 2-amino-3,6-dimethoxybenzenesulfonic acid.
What is the SMILES notation for 2-amino-3,6-dimethoxybenzenesulfonic acid?
The canonical SMILES for 2-amino-3,6-dimethoxybenzenesulfonic acid is COc1ccc(OC)c(S(=O)(=O)O)c1N.
What is the InChIKey of 2-amino-3,6-dimethoxybenzenesulfonic acid?
The InChIKey is PZRXCOPZAXPEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO5S/c1-13-5-3-4-6(14-2)8(7(5)9)15(10,11)12/h3-4H,9H2,1-2H3,(H,10,11,12).
What are the key properties of 2-amino-3,6-dimethoxybenzenesulfonic acid?
2-amino-3,6-dimethoxybenzenesulfonic acid has a molecular weight of 233.24 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,6-dimethoxybenzenesulfonic acid is sourced from PubChem (CID 19746586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).