aminourea;5-hydroxy-2-methylbenzenesulfonic acid

C8H13N3O5S — CID 87903810

IUPACaminourea;5-hydroxy-2-methylbenzenesulfonic acid
SMILESCc1ccc(O)cc1S(=O)(=O)O.NNC(N)=O
InChIInChI=1S/C7H8O4S.CH5N3O/c1-5-2-3-6(8)4-7(5)12(9,10)11;2-1(5)4-3/h2-4,8H,1H3,(H,9,10,11);3H2,(H3,2,4,5)
InChIKeyQRGXWHZJTSQAPW-UHFFFAOYSA-N
MW263.27 g/mol
LogP-0.52
Rot. Bonds1

About aminourea;5-hydroxy-2-methylbenzenesulfonic acid

aminourea;5-hydroxy-2-methylbenzenesulfonic acid (PubChem CID 87903810) has the molecular formula C8H13N3O5S and a molecular weight of 263.27 g/mol. Its IUPAC name is aminourea;5-hydroxy-2-methylbenzenesulfonic acid.

Molecular Properties

Compound Nameaminourea;5-hydroxy-2-methylbenzenesulfonic acid
PubChem CID87903810
Molecular FormulaC8H13N3O5S
Molecular Weight263.27 g/mol
Exact Mass263.06
IUPAC Nameaminourea;5-hydroxy-2-methylbenzenesulfonic acid
SMILESCc1ccc(O)cc1S(=O)(=O)O.NNC(N)=O
InChIInChI=1S/C7H8O4S.CH5N3O/c1-5-2-3-6(8)4-7(5)12(9,10)11;2-1(5)4-3/h2-4,8H,1H3,(H,9,10,11);3H2,(H3,2,4,5)
InChIKeyQRGXWHZJTSQAPW-UHFFFAOYSA-N
XLogP-0.52
TPSA155.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 5-0.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aminourea;5-hydroxy-2-methylbenzenesulfonic acid?
The IUPAC name of aminourea;5-hydroxy-2-methylbenzenesulfonic acid (CID 87903810) is aminourea;5-hydroxy-2-methylbenzenesulfonic acid.
What is the SMILES notation for aminourea;5-hydroxy-2-methylbenzenesulfonic acid?
The canonical SMILES for aminourea;5-hydroxy-2-methylbenzenesulfonic acid is Cc1ccc(O)cc1S(=O)(=O)O.NNC(N)=O.
What is the InChIKey of aminourea;5-hydroxy-2-methylbenzenesulfonic acid?
The InChIKey is QRGXWHZJTSQAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4S.CH5N3O/c1-5-2-3-6(8)4-7(5)12(9,10)11;2-1(5)4-3/h2-4,8H,1H3,(H,9,10,11);3H2,(H3,2,4,5).
What are the key properties of aminourea;5-hydroxy-2-methylbenzenesulfonic acid?
aminourea;5-hydroxy-2-methylbenzenesulfonic acid has a molecular weight of 263.27 g/mol, XLogP of -0.52, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for aminourea;5-hydroxy-2-methylbenzenesulfonic acid is sourced from PubChem (CID 87903810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).