4-(4-aminophenyl)butane-1-sulfonic acid

C10H15NO3S — CID 87801899

IUPAC4-(4-aminophenyl)butane-1-sulfonic acid
SMILESNc1ccc(CCCCS(=O)(=O)O)cc1
InChIInChI=1S/C10H15NO3S/c11-10-6-4-9(5-7-10)3-1-2-8-15(12,13)14/h4-7H,1-3,8,11H2,(H,12,13,14)
InChIKeyZXPNTVVKUIVBIZ-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.48
Rot. Bonds5

About 4-(4-aminophenyl)butane-1-sulfonic acid

4-(4-aminophenyl)butane-1-sulfonic acid (PubChem CID 87801899) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 4-(4-aminophenyl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(4-aminophenyl)butane-1-sulfonic acid
PubChem CID87801899
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name4-(4-aminophenyl)butane-1-sulfonic acid
SMILESNc1ccc(CCCCS(=O)(=O)O)cc1
InChIInChI=1S/C10H15NO3S/c11-10-6-4-9(5-7-10)3-1-2-8-15(12,13)14/h4-7H,1-3,8,11H2,(H,12,13,14)
InChIKeyZXPNTVVKUIVBIZ-UHFFFAOYSA-N
XLogP1.48
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-(4-aminophenyl)butylsulfonyl]butyl]aniline
CID 70555486
4-[5-(4-aminophenyl)pentyl]aniline;methanesulfonic acid
CID 24833754
10-phenyldecane-1-sulfonic acid
CID 58984189
4-pyridin-4-ylbutane-1-sulfonic acid
CID 139889717
3-pyridin-4-ylpropane-1-sulfonic acid
CID 88691160
2-[(4-aminophenyl)methylamino]ethanesulfonic acid
CID 21407783
sodium;hydride;4-(4-phenylbutoxy)butane-1-sulfonic acid
CID 173132600
8-thiophen-3-yloctane-1-sulfonic acid
CID 87451833
aniline;4-(sulfonylamino)butane-1-sulfonic acid
CID 21401113
(4-aminophenyl)boronic acid;[4-(4-methylsulfonylbutyl)phenyl]boronic acid;1-methylsulfonylethene;hydrochloride
CID 162252766
3-[3,6-diamino-2-(3-sulfopropyl)phenyl]propane-1-sulfonic acid
CID 18324633
4-[2-amino-5-[4-amino-3-(4-sulfobutyl)phenyl]phenyl]butane-1-sulfonic acid
CID 101366071

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)butane-1-sulfonic acid?
The IUPAC name of 4-(4-aminophenyl)butane-1-sulfonic acid (CID 87801899) is 4-(4-aminophenyl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(4-aminophenyl)butane-1-sulfonic acid?
The canonical SMILES for 4-(4-aminophenyl)butane-1-sulfonic acid is Nc1ccc(CCCCS(=O)(=O)O)cc1.
What is the InChIKey of 4-(4-aminophenyl)butane-1-sulfonic acid?
The InChIKey is ZXPNTVVKUIVBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c11-10-6-4-9(5-7-10)3-1-2-8-15(12,13)14/h4-7H,1-3,8,11H2,(H,12,13,14).
What are the key properties of 4-(4-aminophenyl)butane-1-sulfonic acid?
4-(4-aminophenyl)butane-1-sulfonic acid has a molecular weight of 229.30 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)butane-1-sulfonic acid is sourced from PubChem (CID 87801899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).