4-[butan-2-yl(nitroso)amino]benzenesulfonic acid

C10H14N2O4S — CID 54094483

IUPAC4-[butan-2-yl(nitroso)amino]benzenesulfonic acid
SMILESCCC(C)N(N=O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H14N2O4S/c1-3-8(2)12(11-13)9-4-6-10(7-5-9)17(14,15)16/h4-8H,3H2,1-2H3,(H,14,15,16)
InChIKeyMWDIGPZOVHOZMF-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.22
Rot. Bonds5

About 4-[butan-2-yl(nitroso)amino]benzenesulfonic acid

4-[butan-2-yl(nitroso)amino]benzenesulfonic acid (PubChem CID 54094483) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 4-[butan-2-yl(nitroso)amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[butan-2-yl(nitroso)amino]benzenesulfonic acid
PubChem CID54094483
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name4-[butan-2-yl(nitroso)amino]benzenesulfonic acid
SMILESCCC(C)N(N=O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H14N2O4S/c1-3-8(2)12(11-13)9-4-6-10(7-5-9)17(14,15)16/h4-8H,3H2,1-2H3,(H,14,15,16)
InChIKeyMWDIGPZOVHOZMF-UHFFFAOYSA-N
XLogP2.22
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(N-(4-butan-2-ylphenyl)anilino)benzenesulfonic acid
CID 88869436
4-[4-(methyldiazenyl)-N-(4-sulfophenyl)anilino]benzenesulfonic acid
CID 168726206
7-[di(butan-2-yl)sulfamoyl]-9-oxofluorene-2-sulfonic acid
CID 21156524
4-[bis(methoxymethyl)amino]benzenesulfonic acid
CID 58852447
4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)-N-(4-methoxyphenyl)anilino]benzenesulfonic acid
CID 146021321
4-(N-[4-(N,4-dimethylanilino)phenyl]-4-methylanilino)benzenesulfonic acid
CID 59222690
potassium;4-[bis[4-(dimethylamino)phenyl]methyl]benzenesulfonic acid;hydride
CID 173449408
4-(3-methylbutan-2-yl)benzenesulfonic acid
CID 89242305
4-propylsulfonylbenzenesulfonic acid
CID 163962227
N-ethyl-N-methylethanamine;4-methylbenzenesulfonic acid
CID 71445382
hexane-2,5-diol;bis(4-methylbenzenesulfonic acid)
CID 88693711
4-methylbenzenesulfonic acid
CID 157221593

Frequently Asked Questions

What is the IUPAC name of 4-[butan-2-yl(nitroso)amino]benzenesulfonic acid?
The IUPAC name of 4-[butan-2-yl(nitroso)amino]benzenesulfonic acid (CID 54094483) is 4-[butan-2-yl(nitroso)amino]benzenesulfonic acid.
What is the SMILES notation for 4-[butan-2-yl(nitroso)amino]benzenesulfonic acid?
The canonical SMILES for 4-[butan-2-yl(nitroso)amino]benzenesulfonic acid is CCC(C)N(N=O)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[butan-2-yl(nitroso)amino]benzenesulfonic acid?
The InChIKey is MWDIGPZOVHOZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-3-8(2)12(11-13)9-4-6-10(7-5-9)17(14,15)16/h4-8H,3H2,1-2H3,(H,14,15,16).
What are the key properties of 4-[butan-2-yl(nitroso)amino]benzenesulfonic acid?
4-[butan-2-yl(nitroso)amino]benzenesulfonic acid has a molecular weight of 258.30 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butan-2-yl(nitroso)amino]benzenesulfonic acid is sourced from PubChem (CID 54094483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).