2-(2-bicyclo[2.2.1]heptanylamino)ethanesulfonic acid

C9H17NO3S — CID 129037252

IUPAC2-(2-bicyclo[2.2.1]heptanylamino)ethanesulfonic acid
SMILESO=S(=O)(O)CCNC1CC2CCC1C2
InChIInChI=1S/C9H17NO3S/c11-14(12,13)4-3-10-9-6-7-1-2-8(9)5-7/h7-10H,1-6H2,(H,11,12,13)
InChIKeyWLHYKGXWBWSYKL-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.65
Rot. Bonds4

About 2-(2-bicyclo[2.2.1]heptanylamino)ethanesulfonic acid

2-(2-bicyclo[2.2.1]heptanylamino)ethanesulfonic acid (PubChem CID 129037252) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanylamino)ethanesulfonic acid
PubChem CID129037252
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name2-(2-bicyclo[2.2.1]heptanylamino)ethanesulfonic acid
SMILESO=S(=O)(O)CCNC1CC2CCC1C2
InChIInChI=1S/C9H17NO3S/c11-14(12,13)4-3-10-9-6-7-1-2-8(9)5-7/h7-10H,1-6H2,(H,11,12,13)
InChIKeyWLHYKGXWBWSYKL-UHFFFAOYSA-N
XLogP0.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanylamino)ethanesulfonic acid?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanylamino)ethanesulfonic acid (CID 129037252) is 2-(2-bicyclo[2.2.1]heptanylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanylamino)ethanesulfonic acid?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanylamino)ethanesulfonic acid is O=S(=O)(O)CCNC1CC2CCC1C2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanylamino)ethanesulfonic acid?
The InChIKey is WLHYKGXWBWSYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c11-14(12,13)4-3-10-9-6-7-1-2-8(9)5-7/h7-10H,1-6H2,(H,11,12,13).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanylamino)ethanesulfonic acid?
2-(2-bicyclo[2.2.1]heptanylamino)ethanesulfonic acid has a molecular weight of 219.31 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanylamino)ethanesulfonic acid is sourced from PubChem (CID 129037252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).