3-(1-oxopentan-3-yldiazenyl)benzenesulfonic acid

C11H14N2O4S — CID 123328010

IUPAC3-(1-oxopentan-3-yldiazenyl)benzenesulfonic acid
SMILESCCC(CC=O)/N=N/c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C11H14N2O4S/c1-2-9(6-7-14)12-13-10-4-3-5-11(8-10)18(15,16)17/h3-5,7-9H,2,6H2,1H3,(H,15,16,17)/b13-12+
InChIKeyFAPGWYGBVGDIAG-OUKQBFOZSA-N
MW270.31 g/mol
LogP2.38
Rot. Bonds6

About 3-(1-oxopentan-3-yldiazenyl)benzenesulfonic acid

3-(1-oxopentan-3-yldiazenyl)benzenesulfonic acid (PubChem CID 123328010) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 3-(1-oxopentan-3-yldiazenyl)benzenesulfonic acid.

Molecular Properties

Compound Name3-(1-oxopentan-3-yldiazenyl)benzenesulfonic acid
PubChem CID123328010
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name3-(1-oxopentan-3-yldiazenyl)benzenesulfonic acid
SMILESCCC(CC=O)/N=N/c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C11H14N2O4S/c1-2-9(6-7-14)12-13-10-4-3-5-11(8-10)18(15,16)17/h3-5,7-9H,2,6H2,1H3,(H,15,16,17)/b13-12+
InChIKeyFAPGWYGBVGDIAG-OUKQBFOZSA-N
XLogP2.38
TPSA96.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-ethylsulfonylethylideneamino)benzenesulfonic acid
CID 57206897
3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]benzenesulfonic acid
CID 101369101
2-amino-5-[(3-sulfophenyl)diazenyl]benzoic acid
CID 22706692
ethyl 2-[(3-methylsulfonylphenyl)diazenyl]-3-oxobutanoate
CID 87394285
3-[(2,4-diaminophenyl)diazenyl]benzenesulfonic acid
CID 20764494
sodium 4-[[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]phenolate
CID 102267652
5-[(3-sulfophenyl)methyldiazenyl]benzene-1,3-disulfonic acid
CID 159194717
CID 131883437
CID 131883437
3-(2-phosphanylbutan-2-yl)benzenesulfonic acid
CID 90045602
2-[(3-chlorophenyl)diazenyl]propanedial
CID 131877084
3-[3-bis(3-sulfophenyl)phosphanylbutan-2-yl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid
CID 14387963
3-propanoylbenzenesulfonic acid
CID 148597255

Frequently Asked Questions

What is the IUPAC name of 3-(1-oxopentan-3-yldiazenyl)benzenesulfonic acid?
The IUPAC name of 3-(1-oxopentan-3-yldiazenyl)benzenesulfonic acid (CID 123328010) is 3-(1-oxopentan-3-yldiazenyl)benzenesulfonic acid.
What is the SMILES notation for 3-(1-oxopentan-3-yldiazenyl)benzenesulfonic acid?
The canonical SMILES for 3-(1-oxopentan-3-yldiazenyl)benzenesulfonic acid is CCC(CC=O)/N=N/c1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-(1-oxopentan-3-yldiazenyl)benzenesulfonic acid?
The InChIKey is FAPGWYGBVGDIAG-OUKQBFOZSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-2-9(6-7-14)12-13-10-4-3-5-11(8-10)18(15,16)17/h3-5,7-9H,2,6H2,1H3,(H,15,16,17)/b13-12+.
What are the key properties of 3-(1-oxopentan-3-yldiazenyl)benzenesulfonic acid?
3-(1-oxopentan-3-yldiazenyl)benzenesulfonic acid has a molecular weight of 270.31 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-oxopentan-3-yldiazenyl)benzenesulfonic acid is sourced from PubChem (CID 123328010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).