2-amino-2-cyclohexylethanesulfonate

C8H16NO3S- — CID 58070696

IUPAC2-amino-2-cyclohexylethanesulfonate
SMILESNC(CS(=O)(=O)[O-])C1CCCCC1
InChIInChI=1S/C8H17NO3S/c9-8(6-13(10,11)12)7-4-2-1-3-5-7/h7-8H,1-6,9H2,(H,10,11,12)/p-1
InChIKeyBZKKNBVEEDXGHG-UHFFFAOYSA-M
MW206.29 g/mol
LogP0.44
Rot. Bonds3

About 2-amino-2-cyclohexylethanesulfonate

2-amino-2-cyclohexylethanesulfonate (PubChem CID 58070696) has the molecular formula C8H16NO3S- and a molecular weight of 206.29 g/mol. Its IUPAC name is 2-amino-2-cyclohexylethanesulfonate.

Molecular Properties

Compound Name2-amino-2-cyclohexylethanesulfonate
PubChem CID58070696
Molecular FormulaC8H16NO3S-
Molecular Weight206.29 g/mol
Exact Mass206.09
IUPAC Name2-amino-2-cyclohexylethanesulfonate
SMILESNC(CS(=O)(=O)[O-])C1CCCCC1
InChIInChI=1S/C8H17NO3S/c9-8(6-13(10,11)12)7-4-2-1-3-5-7/h7-8H,1-6,9H2,(H,10,11,12)/p-1
InChIKeyBZKKNBVEEDXGHG-UHFFFAOYSA-M
XLogP0.44
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 50.44
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-cyclohexylethanesulfonate?
The IUPAC name of 2-amino-2-cyclohexylethanesulfonate (CID 58070696) is 2-amino-2-cyclohexylethanesulfonate.
What is the SMILES notation for 2-amino-2-cyclohexylethanesulfonate?
The canonical SMILES for 2-amino-2-cyclohexylethanesulfonate is NC(CS(=O)(=O)[O-])C1CCCCC1.
What is the InChIKey of 2-amino-2-cyclohexylethanesulfonate?
The InChIKey is BZKKNBVEEDXGHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17NO3S/c9-8(6-13(10,11)12)7-4-2-1-3-5-7/h7-8H,1-6,9H2,(H,10,11,12)/p-1.
What are the key properties of 2-amino-2-cyclohexylethanesulfonate?
2-amino-2-cyclohexylethanesulfonate has a molecular weight of 206.29 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-cyclohexylethanesulfonate is sourced from PubChem (CID 58070696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).