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

C13H13NO5S — CID 68776863

IUPAC1-(4-aminonaphthalen-1-yl)sulfonylethyl hydrogen carbonate
SMILESCC(OC(=O)O)S(=O)(=O)c1ccc(N)c2ccccc12
InChIInChI=1S/C13H13NO5S/c1-8(19-13(15)16)20(17,18)12-7-6-11(14)9-4-2-3-5-10(9)12/h2-8H,14H2,1H3,(H,15,16)
InChIKeyICPZHRDEGUXFTJ-UHFFFAOYSA-N
MW295.32 g/mol
LogP2.24
Rot. Bonds3

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

1-(4-aminonaphthalen-1-yl)sulfonylethyl hydrogen carbonate (PubChem CID 68776863) has the molecular formula C13H13NO5S and a molecular weight of 295.32 g/mol. Its IUPAC name is 1-(4-aminonaphthalen-1-yl)sulfonylethyl hydrogen carbonate.

Molecular Properties

Compound Name1-(4-aminonaphthalen-1-yl)sulfonylethyl hydrogen carbonate
PubChem CID68776863
Molecular FormulaC13H13NO5S
Molecular Weight295.32 g/mol
Exact Mass295.05
IUPAC Name1-(4-aminonaphthalen-1-yl)sulfonylethyl hydrogen carbonate
SMILESCC(OC(=O)O)S(=O)(=O)c1ccc(N)c2ccccc12
InChIInChI=1S/C13H13NO5S/c1-8(19-13(15)16)20(17,18)12-7-6-11(14)9-4-2-3-5-10(9)12/h2-8H,14H2,1H3,(H,15,16)
InChIKeyICPZHRDEGUXFTJ-UHFFFAOYSA-N
XLogP2.24
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 52.24
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 1-(4-aminonaphthalen-1-yl)sulfonylethyl hydrogen carbonate?
The IUPAC name of 1-(4-aminonaphthalen-1-yl)sulfonylethyl hydrogen carbonate (CID 68776863) is 1-(4-aminonaphthalen-1-yl)sulfonylethyl hydrogen carbonate.
What is the SMILES notation for 1-(4-aminonaphthalen-1-yl)sulfonylethyl hydrogen carbonate?
The canonical SMILES for 1-(4-aminonaphthalen-1-yl)sulfonylethyl hydrogen carbonate is CC(OC(=O)O)S(=O)(=O)c1ccc(N)c2ccccc12.
What is the InChIKey of 1-(4-aminonaphthalen-1-yl)sulfonylethyl hydrogen carbonate?
The InChIKey is ICPZHRDEGUXFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S/c1-8(19-13(15)16)20(17,18)12-7-6-11(14)9-4-2-3-5-10(9)12/h2-8H,14H2,1H3,(H,15,16).
What are the key properties of 1-(4-aminonaphthalen-1-yl)sulfonylethyl hydrogen carbonate?
1-(4-aminonaphthalen-1-yl)sulfonylethyl hydrogen carbonate has a molecular weight of 295.32 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminonaphthalen-1-yl)sulfonylethyl hydrogen carbonate is sourced from PubChem (CID 68776863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).