[5-(dimethylamino)naphthalen-1-yl]sulfonylphosphonic acid

C12H14NO5PS — CID 23282453

IUPAC[5-(dimethylamino)naphthalen-1-yl]sulfonylphosphonic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)P(=O)(O)O)cccc12
InChIInChI=1S/C12H14NO5PS/c1-13(2)11-7-3-6-10-9(11)5-4-8-12(10)20(17,18)19(14,15)16/h3-8H,1-2H3,(H2,14,15,16)
InChIKeyXYSDJVAUOVZZTH-UHFFFAOYSA-N
MW315.29 g/mol
LogP1.77
Rot. Bonds3

About [5-(dimethylamino)naphthalen-1-yl]sulfonylphosphonic acid

[5-(dimethylamino)naphthalen-1-yl]sulfonylphosphonic acid (PubChem CID 23282453) has the molecular formula C12H14NO5PS and a molecular weight of 315.29 g/mol. Its IUPAC name is [5-(dimethylamino)naphthalen-1-yl]sulfonylphosphonic acid.

Molecular Properties

Compound Name[5-(dimethylamino)naphthalen-1-yl]sulfonylphosphonic acid
PubChem CID23282453
Molecular FormulaC12H14NO5PS
Molecular Weight315.29 g/mol
Exact Mass315.03
IUPAC Name[5-(dimethylamino)naphthalen-1-yl]sulfonylphosphonic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)P(=O)(O)O)cccc12
InChIInChI=1S/C12H14NO5PS/c1-13(2)11-7-3-6-10-9(11)5-4-8-12(10)20(17,18)19(14,15)16/h3-8H,1-2H3,(H2,14,15,16)
InChIKeyXYSDJVAUOVZZTH-UHFFFAOYSA-N
XLogP1.77
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dansylamide
CID 65077
Monodansylcadaverine
CID 4247
Dansyl chloride
CID 11801
Dansylhydrazine
CID 94442
Dansyl acid
CID 1792
FluoroBora I
CID 150643
Pyrrolidine, 1-[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]-
CID 738896
Dansylethylenediamine
CID 161851
5-(Dimethylamino)-1-naphthalenesulfonyl fluoride
CID 93175
2-Ethyl-2H-naphtho[1,8-cd]isothiazole 1,1-dioxide
CID 747366
1-{[5-(Dimethylamino)naphthyl]sulfonyl}-1-hydrazino-2-carboxamidine
CID 5058442
2-Propyl-2H-naphtho[1,8-cd]isothiazole 1,1-dioxide
CID 654365

Frequently Asked Questions

What is the IUPAC name of [5-(dimethylamino)naphthalen-1-yl]sulfonylphosphonic acid?
The IUPAC name of [5-(dimethylamino)naphthalen-1-yl]sulfonylphosphonic acid (CID 23282453) is [5-(dimethylamino)naphthalen-1-yl]sulfonylphosphonic acid.
What is the SMILES notation for [5-(dimethylamino)naphthalen-1-yl]sulfonylphosphonic acid?
The canonical SMILES for [5-(dimethylamino)naphthalen-1-yl]sulfonylphosphonic acid is CN(C)c1cccc2c(S(=O)(=O)P(=O)(O)O)cccc12.
What is the InChIKey of [5-(dimethylamino)naphthalen-1-yl]sulfonylphosphonic acid?
The InChIKey is XYSDJVAUOVZZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14NO5PS/c1-13(2)11-7-3-6-10-9(11)5-4-8-12(10)20(17,18)19(14,15)16/h3-8H,1-2H3,(H2,14,15,16).
What are the key properties of [5-(dimethylamino)naphthalen-1-yl]sulfonylphosphonic acid?
[5-(dimethylamino)naphthalen-1-yl]sulfonylphosphonic acid has a molecular weight of 315.29 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylamino)naphthalen-1-yl]sulfonylphosphonic acid is sourced from PubChem (CID 23282453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).