2-(4-aminonaphthalen-1-yl)sulfonylethyl hydrogen carbonate

C13H13NO5S — CID 66645680

IUPAC2-(4-aminonaphthalen-1-yl)sulfonylethyl hydrogen carbonate
SMILESNc1ccc(S(=O)(=O)CCOC(=O)O)c2ccccc12
InChIInChI=1S/C13H13NO5S/c14-11-5-6-12(10-4-2-1-3-9(10)11)20(17,18)8-7-19-13(15)16/h1-6H,7-8,14H2,(H,15,16)
InChIKeyDNIPYJJEYXEKQG-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.89
Rot. Bonds4

About 2-(4-aminonaphthalen-1-yl)sulfonylethyl hydrogen carbonate

2-(4-aminonaphthalen-1-yl)sulfonylethyl hydrogen carbonate (PubChem CID 66645680) has the molecular formula C13H13NO5S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-(4-aminonaphthalen-1-yl)sulfonylethyl hydrogen carbonate.

Molecular Properties

Compound Name2-(4-aminonaphthalen-1-yl)sulfonylethyl hydrogen carbonate
PubChem CID66645680
Molecular FormulaC13H13NO5S
Molecular Weight295.32 g/mol
Exact Mass295.05
IUPAC Name2-(4-aminonaphthalen-1-yl)sulfonylethyl hydrogen carbonate
SMILESNc1ccc(S(=O)(=O)CCOC(=O)O)c2ccccc12
InChIInChI=1S/C13H13NO5S/c14-11-5-6-12(10-4-2-1-3-9(10)11)20(17,18)8-7-19-13(15)16/h1-6H,7-8,14H2,(H,15,16)
InChIKeyDNIPYJJEYXEKQG-UHFFFAOYSA-N
XLogP1.89
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminonaphthalen-1-yl)sulfonylethyl hydrogen carbonate?
The IUPAC name of 2-(4-aminonaphthalen-1-yl)sulfonylethyl hydrogen carbonate (CID 66645680) is 2-(4-aminonaphthalen-1-yl)sulfonylethyl hydrogen carbonate.
What is the SMILES notation for 2-(4-aminonaphthalen-1-yl)sulfonylethyl hydrogen carbonate?
The canonical SMILES for 2-(4-aminonaphthalen-1-yl)sulfonylethyl hydrogen carbonate is Nc1ccc(S(=O)(=O)CCOC(=O)O)c2ccccc12.
What is the InChIKey of 2-(4-aminonaphthalen-1-yl)sulfonylethyl hydrogen carbonate?
The InChIKey is DNIPYJJEYXEKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S/c14-11-5-6-12(10-4-2-1-3-9(10)11)20(17,18)8-7-19-13(15)16/h1-6H,7-8,14H2,(H,15,16).
What are the key properties of 2-(4-aminonaphthalen-1-yl)sulfonylethyl hydrogen carbonate?
2-(4-aminonaphthalen-1-yl)sulfonylethyl hydrogen carbonate has a molecular weight of 295.32 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminonaphthalen-1-yl)sulfonylethyl hydrogen carbonate is sourced from PubChem (CID 66645680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).