4-hydroxy-5-(4-oxopentan-2-ylamino)benzene-1,3-disulfonic acid

C11H15NO8S2 — CID 71445335

IUPAC4-hydroxy-5-(4-oxopentan-2-ylamino)benzene-1,3-disulfonic acid
SMILESCC(=O)CC(C)Nc1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C11H15NO8S2/c1-6(3-7(2)13)12-9-4-8(21(15,16)17)5-10(11(9)14)22(18,19)20/h4-6,12,14H,3H2,1-2H3,(H,15,16,17)(H,18,19,20)
InChIKeyOLALCEGCWQIPSF-UHFFFAOYSA-N
MW353.37 g/mol
LogP0.67
Rot. Bonds6

About 4-hydroxy-5-(4-oxopentan-2-ylamino)benzene-1,3-disulfonic acid

4-hydroxy-5-(4-oxopentan-2-ylamino)benzene-1,3-disulfonic acid (PubChem CID 71445335) has the molecular formula C11H15NO8S2 and a molecular weight of 353.37 g/mol. Its IUPAC name is 4-hydroxy-5-(4-oxopentan-2-ylamino)benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-hydroxy-5-(4-oxopentan-2-ylamino)benzene-1,3-disulfonic acid
PubChem CID71445335
Molecular FormulaC11H15NO8S2
Molecular Weight353.37 g/mol
Exact Mass353.02
IUPAC Name4-hydroxy-5-(4-oxopentan-2-ylamino)benzene-1,3-disulfonic acid
SMILESCC(=O)CC(C)Nc1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C11H15NO8S2/c1-6(3-7(2)13)12-9-4-8(21(15,16)17)5-10(11(9)14)22(18,19)20/h4-6,12,14H,3H2,1-2H3,(H,15,16,17)(H,18,19,20)
InChIKeyOLALCEGCWQIPSF-UHFFFAOYSA-N
XLogP0.67
TPSA158.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(4-oxopentan-2-ylamino)benzene-1,3-disulfonic acid?
The IUPAC name of 4-hydroxy-5-(4-oxopentan-2-ylamino)benzene-1,3-disulfonic acid (CID 71445335) is 4-hydroxy-5-(4-oxopentan-2-ylamino)benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-hydroxy-5-(4-oxopentan-2-ylamino)benzene-1,3-disulfonic acid?
The canonical SMILES for 4-hydroxy-5-(4-oxopentan-2-ylamino)benzene-1,3-disulfonic acid is CC(=O)CC(C)Nc1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 4-hydroxy-5-(4-oxopentan-2-ylamino)benzene-1,3-disulfonic acid?
The InChIKey is OLALCEGCWQIPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO8S2/c1-6(3-7(2)13)12-9-4-8(21(15,16)17)5-10(11(9)14)22(18,19)20/h4-6,12,14H,3H2,1-2H3,(H,15,16,17)(H,18,19,20).
What are the key properties of 4-hydroxy-5-(4-oxopentan-2-ylamino)benzene-1,3-disulfonic acid?
4-hydroxy-5-(4-oxopentan-2-ylamino)benzene-1,3-disulfonic acid has a molecular weight of 353.37 g/mol, XLogP of 0.67, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(4-oxopentan-2-ylamino)benzene-1,3-disulfonic acid is sourced from PubChem (CID 71445335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).