2-(6-aminonaphthalen-2-yl)sulfonylethyl dihydrogen phosphate

C12H14NO6PS — CID 70631710

IUPAC2-(6-aminonaphthalen-2-yl)sulfonylethyl dihydrogen phosphate
SMILESNc1ccc2cc(S(=O)(=O)CCOP(=O)(O)O)ccc2c1
InChIInChI=1S/C12H14NO6PS/c13-11-3-1-10-8-12(4-2-9(10)7-11)21(17,18)6-5-19-20(14,15)16/h1-4,7-8H,5-6,13H2,(H2,14,15,16)
InChIKeyNPEYEEVBHLGIGD-UHFFFAOYSA-N
MW331.29 g/mol
LogP1.30
Rot. Bonds5

About 2-(6-aminonaphthalen-2-yl)sulfonylethyl dihydrogen phosphate

2-(6-aminonaphthalen-2-yl)sulfonylethyl dihydrogen phosphate (PubChem CID 70631710) has the molecular formula C12H14NO6PS and a molecular weight of 331.29 g/mol. Its IUPAC name is 2-(6-aminonaphthalen-2-yl)sulfonylethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-(6-aminonaphthalen-2-yl)sulfonylethyl dihydrogen phosphate
PubChem CID70631710
Molecular FormulaC12H14NO6PS
Molecular Weight331.29 g/mol
Exact Mass331.03
IUPAC Name2-(6-aminonaphthalen-2-yl)sulfonylethyl dihydrogen phosphate
SMILESNc1ccc2cc(S(=O)(=O)CCOP(=O)(O)O)ccc2c1
InChIInChI=1S/C12H14NO6PS/c13-11-3-1-10-8-12(4-2-9(10)7-11)21(17,18)6-5-19-20(14,15)16/h1-4,7-8H,5-6,13H2,(H2,14,15,16)
InChIKeyNPEYEEVBHLGIGD-UHFFFAOYSA-N
XLogP1.30
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)sulfonylethyl dihydrogen phosphate?
The IUPAC name of 2-(6-aminonaphthalen-2-yl)sulfonylethyl dihydrogen phosphate (CID 70631710) is 2-(6-aminonaphthalen-2-yl)sulfonylethyl dihydrogen phosphate.
What is the SMILES notation for 2-(6-aminonaphthalen-2-yl)sulfonylethyl dihydrogen phosphate?
The canonical SMILES for 2-(6-aminonaphthalen-2-yl)sulfonylethyl dihydrogen phosphate is Nc1ccc2cc(S(=O)(=O)CCOP(=O)(O)O)ccc2c1.
What is the InChIKey of 2-(6-aminonaphthalen-2-yl)sulfonylethyl dihydrogen phosphate?
The InChIKey is NPEYEEVBHLGIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14NO6PS/c13-11-3-1-10-8-12(4-2-9(10)7-11)21(17,18)6-5-19-20(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)sulfonylethyl dihydrogen phosphate?
2-(6-aminonaphthalen-2-yl)sulfonylethyl dihydrogen phosphate has a molecular weight of 331.29 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminonaphthalen-2-yl)sulfonylethyl dihydrogen phosphate is sourced from PubChem (CID 70631710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).