2-(6-aminonaphthalen-2-yl)sulfonylethylphosphonic acid

C12H14NO5PS — CID 21424589

IUPAC2-(6-aminonaphthalen-2-yl)sulfonylethylphosphonic acid
SMILESNc1ccc2cc(S(=O)(=O)CCP(=O)(O)O)ccc2c1
InChIInChI=1S/C12H14NO5PS/c13-11-3-1-10-8-12(4-2-9(10)7-11)20(17,18)6-5-19(14,15)16/h1-4,7-8H,5-6,13H2,(H2,14,15,16)
InChIKeyQOQRRGRAOMGGEQ-UHFFFAOYSA-N
MW315.29 g/mol
LogP1.37
Rot. Bonds4

About 2-(6-aminonaphthalen-2-yl)sulfonylethylphosphonic acid

2-(6-aminonaphthalen-2-yl)sulfonylethylphosphonic acid (PubChem CID 21424589) has the molecular formula C12H14NO5PS and a molecular weight of 315.29 g/mol. Its IUPAC name is 2-(6-aminonaphthalen-2-yl)sulfonylethylphosphonic acid.

Molecular Properties

Compound Name2-(6-aminonaphthalen-2-yl)sulfonylethylphosphonic acid
PubChem CID21424589
Molecular FormulaC12H14NO5PS
Molecular Weight315.29 g/mol
Exact Mass315.03
IUPAC Name2-(6-aminonaphthalen-2-yl)sulfonylethylphosphonic acid
SMILESNc1ccc2cc(S(=O)(=O)CCP(=O)(O)O)ccc2c1
InChIInChI=1S/C12H14NO5PS/c13-11-3-1-10-8-12(4-2-9(10)7-11)20(17,18)6-5-19(14,15)16/h1-4,7-8H,5-6,13H2,(H2,14,15,16)
InChIKeyQOQRRGRAOMGGEQ-UHFFFAOYSA-N
XLogP1.37
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-(6-aminonaphthalen-2-yl)sulfonylethylphosphonic acid?
The IUPAC name of 2-(6-aminonaphthalen-2-yl)sulfonylethylphosphonic acid (CID 21424589) is 2-(6-aminonaphthalen-2-yl)sulfonylethylphosphonic acid.
What is the SMILES notation for 2-(6-aminonaphthalen-2-yl)sulfonylethylphosphonic acid?
The canonical SMILES for 2-(6-aminonaphthalen-2-yl)sulfonylethylphosphonic acid is Nc1ccc2cc(S(=O)(=O)CCP(=O)(O)O)ccc2c1.
What is the InChIKey of 2-(6-aminonaphthalen-2-yl)sulfonylethylphosphonic acid?
The InChIKey is QOQRRGRAOMGGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14NO5PS/c13-11-3-1-10-8-12(4-2-9(10)7-11)20(17,18)6-5-19(14,15)16/h1-4,7-8H,5-6,13H2,(H2,14,15,16).
What are the key properties of 2-(6-aminonaphthalen-2-yl)sulfonylethylphosphonic acid?
2-(6-aminonaphthalen-2-yl)sulfonylethylphosphonic acid has a molecular weight of 315.29 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminonaphthalen-2-yl)sulfonylethylphosphonic acid is sourced from PubChem (CID 21424589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).