4-amino-3,5-dimethoxybenzenesulfonic acid

C8H11NO5S — CID 139685863

IUPAC4-amino-3,5-dimethoxybenzenesulfonic acid
SMILESCOc1cc(S(=O)(=O)O)cc(OC)c1N
InChIInChI=1S/C8H11NO5S/c1-13-6-3-5(15(10,11)12)4-7(14-2)8(6)9/h3-4H,9H2,1-2H3,(H,10,11,12)
InChIKeyBFNKYVVKUUPDJW-UHFFFAOYSA-N
MW233.24 g/mol
LogP0.53
Rot. Bonds3

About 4-amino-3,5-dimethoxybenzenesulfonic acid

4-amino-3,5-dimethoxybenzenesulfonic acid (PubChem CID 139685863) has the molecular formula C8H11NO5S and a molecular weight of 233.24 g/mol. Its IUPAC name is 4-amino-3,5-dimethoxybenzenesulfonic acid.

Molecular Properties

Compound Name4-amino-3,5-dimethoxybenzenesulfonic acid
PubChem CID139685863
Molecular FormulaC8H11NO5S
Molecular Weight233.24 g/mol
Exact Mass233.04
IUPAC Name4-amino-3,5-dimethoxybenzenesulfonic acid
SMILESCOc1cc(S(=O)(=O)O)cc(OC)c1N
InChIInChI=1S/C8H11NO5S/c1-13-6-3-5(15(10,11)12)4-7(14-2)8(6)9/h3-4H,9H2,1-2H3,(H,10,11,12)
InChIKeyBFNKYVVKUUPDJW-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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Related Compounds

2-(4-amino-3,5-dimethoxyphenyl)sulfonylethyl hydrogen sulfate
CID 88758775
5-amino-4-methoxynaphthalene-2-sulfonic acid;sulfur trioxide
CID 157451766
calcium;3,4-dimethoxybenzenesulfonic acid;hydride
CID 174743928
2-hydroxy-3-methoxy-5-sulfobenzoic acid
CID 139951526
3-amino-4-methoxybenzenesulfonic acid;molecular nitrogen
CID 175429232
calcium;hydride;4-hydroxy-3-methoxybenzenesulfonic acid
CID 174743804
2-amino-3,6-dimethoxybenzenesulfonic acid
CID 19746586
3-amino-4-methoxybenzenesulfonic acid;3-amino-4-methylbenzenesulfonic acid
CID 19877100
4-methoxy-8-methylnaphthalene-2-sulfonic acid
CID 154521402
4-methoxy-3,5-dimethylbenzenesulfonic acid
CID 13356603
4-methoxybenzene-1,3-disulfonic acid
CID 54483925
CID 159296954
CID 159296954

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5-dimethoxybenzenesulfonic acid?
The IUPAC name of 4-amino-3,5-dimethoxybenzenesulfonic acid (CID 139685863) is 4-amino-3,5-dimethoxybenzenesulfonic acid.
What is the SMILES notation for 4-amino-3,5-dimethoxybenzenesulfonic acid?
The canonical SMILES for 4-amino-3,5-dimethoxybenzenesulfonic acid is COc1cc(S(=O)(=O)O)cc(OC)c1N.
What is the InChIKey of 4-amino-3,5-dimethoxybenzenesulfonic acid?
The InChIKey is BFNKYVVKUUPDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO5S/c1-13-6-3-5(15(10,11)12)4-7(14-2)8(6)9/h3-4H,9H2,1-2H3,(H,10,11,12).
What are the key properties of 4-amino-3,5-dimethoxybenzenesulfonic acid?
4-amino-3,5-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 4-amino-3,5-dimethoxybenzenesulfonic acid is sourced from PubChem (CID 139685863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).