2-(2-bicyclo[2.2.1]heptanylamino)ethanesulfonate

C9H16NO3S- — CID 153294150

IUPAC2-(2-bicyclo[2.2.1]heptanylamino)ethanesulfonate
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)/p-1
InChIKeyWLHYKGXWBWSYKL-UHFFFAOYSA-M
MW218.30 g/mol
LogP0.31
Rot. Bonds4

About 2-(2-bicyclo[2.2.1]heptanylamino)ethanesulfonate

2-(2-bicyclo[2.2.1]heptanylamino)ethanesulfonate (PubChem CID 153294150) has the molecular formula C9H16NO3S- and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanylamino)ethanesulfonate.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanylamino)ethanesulfonate
PubChem CID153294150
Molecular FormulaC9H16NO3S-
Molecular Weight218.30 g/mol
Exact Mass218.09
IUPAC Name2-(2-bicyclo[2.2.1]heptanylamino)ethanesulfonate
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)/p-1
InChIKeyWLHYKGXWBWSYKL-UHFFFAOYSA-M
XLogP0.31
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-2-[2-Norbornylamino]ethyl thiosulfuric acid
CID 579994
3-(2-Bicyclo[2.2.1]heptanylamino)propane-1-sulfonic acid
CID 11310842
4-(2-Bicyclo[2.2.1]heptanylamino)butane-1-sulfonic acid
CID 11976575
3-[(Bicyclo[2.2.1]heptan-2-yl)amino]-2-methylpropane-1-sulfonic acid
CID 58794588
3-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]propane-1-sulfonic acid
CID 58794589
5-[(Bicyclo[2.2.1]heptan-2-yl)amino]pentane-1-sulfonic acid
CID 59771485
4-(Bicyclo[2.2.1]hept-2-ylamino)-2-butanesulfonic acid
CID 59771573
5-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]amino]pentane-1-sulfonic acid
CID 89069350
6-methylsulfonyl-N-propan-2-ylbicyclo[2.2.1]heptan-2-amine
CID 121357699
6-methanesulfonyl-N-methylbicyclo[2.2.1]heptan-2-amine
CID 121360865
2-(2-Bicyclo[2.2.1]heptanylamino)ethanesulfonic acid
CID 129037252
3-(2-Bicyclo[2.2.1]heptanylamino)butane-2-sulfonic acid
CID 146217576

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanylamino)ethanesulfonate?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanylamino)ethanesulfonate (CID 153294150) is 2-(2-bicyclo[2.2.1]heptanylamino)ethanesulfonate.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanylamino)ethanesulfonate?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanylamino)ethanesulfonate is O=S(=O)([O-])CCNC1CC2CCC1C2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanylamino)ethanesulfonate?
The InChIKey is WLHYKGXWBWSYKL-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanylamino)ethanesulfonate?
2-(2-bicyclo[2.2.1]heptanylamino)ethanesulfonate has a molecular weight of 218.30 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanylamino)ethanesulfonate is sourced from PubChem (CID 153294150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).