2,3-dihydroxy-6-(methylamino)benzenesulfonic acid

C7H9NO5S — CID 130294131

IUPAC2,3-dihydroxy-6-(methylamino)benzenesulfonic acid
SMILESCNc1ccc(O)c(O)c1S(=O)(=O)O
InChIInChI=1S/C7H9NO5S/c1-8-4-2-3-5(9)6(10)7(4)14(11,12)13/h2-3,8-10H,1H3,(H,11,12,13)
InChIKeyHACYJQHTZKBZTP-UHFFFAOYSA-N
MW219.22 g/mol
LogP0.39
Rot. Bonds2

About 2,3-dihydroxy-6-(methylamino)benzenesulfonic acid

2,3-dihydroxy-6-(methylamino)benzenesulfonic acid (PubChem CID 130294131) has the molecular formula C7H9NO5S and a molecular weight of 219.22 g/mol. Its IUPAC name is 2,3-dihydroxy-6-(methylamino)benzenesulfonic acid.

Molecular Properties

Compound Name2,3-dihydroxy-6-(methylamino)benzenesulfonic acid
PubChem CID130294131
Molecular FormulaC7H9NO5S
Molecular Weight219.22 g/mol
Exact Mass219.02
IUPAC Name2,3-dihydroxy-6-(methylamino)benzenesulfonic acid
SMILESCNc1ccc(O)c(O)c1S(=O)(=O)O
InChIInChI=1S/C7H9NO5S/c1-8-4-2-3-5(9)6(10)7(4)14(11,12)13/h2-3,8-10H,1H3,(H,11,12,13)
InChIKeyHACYJQHTZKBZTP-UHFFFAOYSA-N
XLogP0.39
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-6-(methylamino)benzenesulfonic acid?
The IUPAC name of 2,3-dihydroxy-6-(methylamino)benzenesulfonic acid (CID 130294131) is 2,3-dihydroxy-6-(methylamino)benzenesulfonic acid.
What is the SMILES notation for 2,3-dihydroxy-6-(methylamino)benzenesulfonic acid?
The canonical SMILES for 2,3-dihydroxy-6-(methylamino)benzenesulfonic acid is CNc1ccc(O)c(O)c1S(=O)(=O)O.
What is the InChIKey of 2,3-dihydroxy-6-(methylamino)benzenesulfonic acid?
The InChIKey is HACYJQHTZKBZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO5S/c1-8-4-2-3-5(9)6(10)7(4)14(11,12)13/h2-3,8-10H,1H3,(H,11,12,13).
What are the key properties of 2,3-dihydroxy-6-(methylamino)benzenesulfonic acid?
2,3-dihydroxy-6-(methylamino)benzenesulfonic acid has a molecular weight of 219.22 g/mol, XLogP of 0.39, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-6-(methylamino)benzenesulfonic acid is sourced from PubChem (CID 130294131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).