1-amino-1-cyclohexylethanesulfonic acid

C8H17NO3S — CID 87894422

IUPAC1-amino-1-cyclohexylethanesulfonic acid
SMILESCC(N)(C1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C8H17NO3S/c1-8(9,13(10,11)12)7-5-3-2-4-6-7/h7H,2-6,9H2,1H3,(H,10,11,12)
InChIKeyUDZWHXWBCXFBSF-UHFFFAOYSA-N
MW207.29 g/mol
LogP1.13
Rot. Bonds2

About 1-amino-1-cyclohexylethanesulfonic acid

1-amino-1-cyclohexylethanesulfonic acid (PubChem CID 87894422) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is 1-amino-1-cyclohexylethanesulfonic acid.

Molecular Properties

Compound Name1-amino-1-cyclohexylethanesulfonic acid
PubChem CID87894422
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name1-amino-1-cyclohexylethanesulfonic acid
SMILESCC(N)(C1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C8H17NO3S/c1-8(9,13(10,11)12)7-5-3-2-4-6-7/h7H,2-6,9H2,1H3,(H,10,11,12)
InChIKeyUDZWHXWBCXFBSF-UHFFFAOYSA-N
XLogP1.13
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 51.13
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 1-amino-1-cyclohexylethanesulfonic acid?
The IUPAC name of 1-amino-1-cyclohexylethanesulfonic acid (CID 87894422) is 1-amino-1-cyclohexylethanesulfonic acid.
What is the SMILES notation for 1-amino-1-cyclohexylethanesulfonic acid?
The canonical SMILES for 1-amino-1-cyclohexylethanesulfonic acid is CC(N)(C1CCCCC1)S(=O)(=O)O.
What is the InChIKey of 1-amino-1-cyclohexylethanesulfonic acid?
The InChIKey is UDZWHXWBCXFBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-8(9,13(10,11)12)7-5-3-2-4-6-7/h7H,2-6,9H2,1H3,(H,10,11,12).
What are the key properties of 1-amino-1-cyclohexylethanesulfonic acid?
1-amino-1-cyclohexylethanesulfonic acid has a molecular weight of 207.29 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-cyclohexylethanesulfonic acid is sourced from PubChem (CID 87894422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).