3-hydroxy-4-(propan-2-ylsulfonylamino)benzoic acid

C10H13NO5S — CID 60858137

IUPAC3-hydroxy-4-(propan-2-ylsulfonylamino)benzoic acid
SMILESCC(C)S(=O)(=O)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C10H13NO5S/c1-6(2)17(15,16)11-8-4-3-7(10(13)14)5-9(8)12/h3-6,11-12H,1-2H3,(H,13,14)
InChIKeyLYBSHWUTWXOZPA-UHFFFAOYSA-N
MW259.28 g/mol
LogP1.24
Rot. Bonds4

About 3-hydroxy-4-(propan-2-ylsulfonylamino)benzoic acid

3-hydroxy-4-(propan-2-ylsulfonylamino)benzoic acid (PubChem CID 60858137) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is 3-hydroxy-4-(propan-2-ylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(propan-2-ylsulfonylamino)benzoic acid
PubChem CID60858137
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name3-hydroxy-4-(propan-2-ylsulfonylamino)benzoic acid
SMILESCC(C)S(=O)(=O)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C10H13NO5S/c1-6(2)17(15,16)11-8-4-3-7(10(13)14)5-9(8)12/h3-6,11-12H,1-2H3,(H,13,14)
InChIKeyLYBSHWUTWXOZPA-UHFFFAOYSA-N
XLogP1.24
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(propan-2-ylsulfonylamino)benzoic acid?
The IUPAC name of 3-hydroxy-4-(propan-2-ylsulfonylamino)benzoic acid (CID 60858137) is 3-hydroxy-4-(propan-2-ylsulfonylamino)benzoic acid.
What is the SMILES notation for 3-hydroxy-4-(propan-2-ylsulfonylamino)benzoic acid?
The canonical SMILES for 3-hydroxy-4-(propan-2-ylsulfonylamino)benzoic acid is CC(C)S(=O)(=O)Nc1ccc(C(=O)O)cc1O.
What is the InChIKey of 3-hydroxy-4-(propan-2-ylsulfonylamino)benzoic acid?
The InChIKey is LYBSHWUTWXOZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-6(2)17(15,16)11-8-4-3-7(10(13)14)5-9(8)12/h3-6,11-12H,1-2H3,(H,13,14).
What are the key properties of 3-hydroxy-4-(propan-2-ylsulfonylamino)benzoic acid?
3-hydroxy-4-(propan-2-ylsulfonylamino)benzoic acid has a molecular weight of 259.28 g/mol, XLogP of 1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(propan-2-ylsulfonylamino)benzoic acid is sourced from PubChem (CID 60858137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).