4-(2-aminophenyl)sulfonylbutylphosphonic acid

C10H16NO5PS — CID 19044113

IUPAC4-(2-aminophenyl)sulfonylbutylphosphonic acid
SMILESNc1ccccc1S(=O)(=O)CCCCP(=O)(O)O
InChIInChI=1S/C10H16NO5PS/c11-9-5-1-2-6-10(9)18(15,16)8-4-3-7-17(12,13)14/h1-2,5-6H,3-4,7-8,11H2,(H2,12,13,14)
InChIKeyURFGSIVZIGQGOY-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.00
Rot. Bonds6

About 4-(2-aminophenyl)sulfonylbutylphosphonic acid

4-(2-aminophenyl)sulfonylbutylphosphonic acid (PubChem CID 19044113) has the molecular formula C10H16NO5PS and a molecular weight of 293.28 g/mol. Its IUPAC name is 4-(2-aminophenyl)sulfonylbutylphosphonic acid.

Molecular Properties

Compound Name4-(2-aminophenyl)sulfonylbutylphosphonic acid
PubChem CID19044113
Molecular FormulaC10H16NO5PS
Molecular Weight293.28 g/mol
Exact Mass293.05
IUPAC Name4-(2-aminophenyl)sulfonylbutylphosphonic acid
SMILESNc1ccccc1S(=O)(=O)CCCCP(=O)(O)O
InChIInChI=1S/C10H16NO5PS/c11-9-5-1-2-6-10(9)18(15,16)8-4-3-7-17(12,13)14/h1-2,5-6H,3-4,7-8,11H2,(H2,12,13,14)
InChIKeyURFGSIVZIGQGOY-UHFFFAOYSA-N
XLogP1.00
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminophenyl)sulfonylbutylphosphonic acid?
The IUPAC name of 4-(2-aminophenyl)sulfonylbutylphosphonic acid (CID 19044113) is 4-(2-aminophenyl)sulfonylbutylphosphonic acid.
What is the SMILES notation for 4-(2-aminophenyl)sulfonylbutylphosphonic acid?
The canonical SMILES for 4-(2-aminophenyl)sulfonylbutylphosphonic acid is Nc1ccccc1S(=O)(=O)CCCCP(=O)(O)O.
What is the InChIKey of 4-(2-aminophenyl)sulfonylbutylphosphonic acid?
The InChIKey is URFGSIVZIGQGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16NO5PS/c11-9-5-1-2-6-10(9)18(15,16)8-4-3-7-17(12,13)14/h1-2,5-6H,3-4,7-8,11H2,(H2,12,13,14).
What are the key properties of 4-(2-aminophenyl)sulfonylbutylphosphonic acid?
4-(2-aminophenyl)sulfonylbutylphosphonic acid has a molecular weight of 293.28 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminophenyl)sulfonylbutylphosphonic acid is sourced from PubChem (CID 19044113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).