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

C10H15NO4S — CID 58079149

IUPAC4-(4-hydroxyanilino)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCNc1ccc(O)cc1
InChIInChI=1S/C10H15NO4S/c12-10-5-3-9(4-6-10)11-7-1-2-8-16(13,14)15/h3-6,11-12H,1-2,7-8H2,(H,13,14,15)
InChIKeyAHCXSTFKCXNETB-UHFFFAOYSA-N
MW245.30 g/mol
LogP1.47
Rot. Bonds6

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

4-(4-hydroxyanilino)butane-1-sulfonic acid (PubChem CID 58079149) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is 4-(4-hydroxyanilino)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(4-hydroxyanilino)butane-1-sulfonic acid
PubChem CID58079149
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Name4-(4-hydroxyanilino)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCNc1ccc(O)cc1
InChIInChI=1S/C10H15NO4S/c12-10-5-3-9(4-6-10)11-7-1-2-8-16(13,14)15/h3-6,11-12H,1-2,7-8H2,(H,13,14,15)
InChIKeyAHCXSTFKCXNETB-UHFFFAOYSA-N
XLogP1.47
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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-(4-hydroxyanilino)butane-1-sulfonic acid?
The IUPAC name of 4-(4-hydroxyanilino)butane-1-sulfonic acid (CID 58079149) is 4-(4-hydroxyanilino)butane-1-sulfonic acid.
What is the SMILES notation for 4-(4-hydroxyanilino)butane-1-sulfonic acid?
The canonical SMILES for 4-(4-hydroxyanilino)butane-1-sulfonic acid is O=S(=O)(O)CCCCNc1ccc(O)cc1.
What is the InChIKey of 4-(4-hydroxyanilino)butane-1-sulfonic acid?
The InChIKey is AHCXSTFKCXNETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S/c12-10-5-3-9(4-6-10)11-7-1-2-8-16(13,14)15/h3-6,11-12H,1-2,7-8H2,(H,13,14,15).
What are the key properties of 4-(4-hydroxyanilino)butane-1-sulfonic acid?
4-(4-hydroxyanilino)butane-1-sulfonic acid has a molecular weight of 245.30 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyanilino)butane-1-sulfonic acid is sourced from PubChem (CID 58079149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).