2-amino-2-cyclohexa-2,4-dien-1-ylethanesulfonic acid

C8H13NO3S — CID 142982260

IUPAC2-amino-2-cyclohexa-2,4-dien-1-ylethanesulfonic acid
SMILESNC(CS(=O)(=O)O)C1C=CC=CC1
InChIInChI=1S/C8H13NO3S/c9-8(6-13(10,11)12)7-4-2-1-3-5-7/h1-4,7-8H,5-6,9H2,(H,10,11,12)
InChIKeyTVYYJUYYFXGCEV-UHFFFAOYSA-N
MW203.26 g/mol
LogP0.33
Rot. Bonds3

About 2-amino-2-cyclohexa-2,4-dien-1-ylethanesulfonic acid

2-amino-2-cyclohexa-2,4-dien-1-ylethanesulfonic acid (PubChem CID 142982260) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is 2-amino-2-cyclohexa-2,4-dien-1-ylethanesulfonic acid.

Molecular Properties

Compound Name2-amino-2-cyclohexa-2,4-dien-1-ylethanesulfonic acid
PubChem CID142982260
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name2-amino-2-cyclohexa-2,4-dien-1-ylethanesulfonic acid
SMILESNC(CS(=O)(=O)O)C1C=CC=CC1
InChIInChI=1S/C8H13NO3S/c9-8(6-13(10,11)12)7-4-2-1-3-5-7/h1-4,7-8H,5-6,9H2,(H,10,11,12)
InChIKeyTVYYJUYYFXGCEV-UHFFFAOYSA-N
XLogP0.33
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.33
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-amino-2-cyclohexa-2,4-dien-1-ylethanesulfonic acid?
The IUPAC name of 2-amino-2-cyclohexa-2,4-dien-1-ylethanesulfonic acid (CID 142982260) is 2-amino-2-cyclohexa-2,4-dien-1-ylethanesulfonic acid.
What is the SMILES notation for 2-amino-2-cyclohexa-2,4-dien-1-ylethanesulfonic acid?
The canonical SMILES for 2-amino-2-cyclohexa-2,4-dien-1-ylethanesulfonic acid is NC(CS(=O)(=O)O)C1C=CC=CC1.
What is the InChIKey of 2-amino-2-cyclohexa-2,4-dien-1-ylethanesulfonic acid?
The InChIKey is TVYYJUYYFXGCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S/c9-8(6-13(10,11)12)7-4-2-1-3-5-7/h1-4,7-8H,5-6,9H2,(H,10,11,12).
What are the key properties of 2-amino-2-cyclohexa-2,4-dien-1-ylethanesulfonic acid?
2-amino-2-cyclohexa-2,4-dien-1-ylethanesulfonic acid has a molecular weight of 203.26 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-cyclohexa-2,4-dien-1-ylethanesulfonic acid is sourced from PubChem (CID 142982260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).