4-(2-aminoethyl)cyclohexa-2,4-diene-1-sulfonic acid

C8H13NO3S — CID 163691205

IUPAC4-(2-aminoethyl)cyclohexa-2,4-diene-1-sulfonic acid
SMILESNCCC1=CCC(S(=O)(=O)O)C=C1
InChIInChI=1S/C8H13NO3S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-3,8H,4-6,9H2,(H,10,11,12)
InChIKeyJTCFRUDTHUKHDD-UHFFFAOYSA-N
MW203.26 g/mol
LogP0.48
Rot. Bonds3

About 4-(2-aminoethyl)cyclohexa-2,4-diene-1-sulfonic acid

4-(2-aminoethyl)cyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 163691205) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is 4-(2-aminoethyl)cyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name4-(2-aminoethyl)cyclohexa-2,4-diene-1-sulfonic acid
PubChem CID163691205
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name4-(2-aminoethyl)cyclohexa-2,4-diene-1-sulfonic acid
SMILESNCCC1=CCC(S(=O)(=O)O)C=C1
InChIInChI=1S/C8H13NO3S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-3,8H,4-6,9H2,(H,10,11,12)
InChIKeyJTCFRUDTHUKHDD-UHFFFAOYSA-N
XLogP0.48
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 ≤ 50.48
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 4-(2-aminoethyl)cyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 4-(2-aminoethyl)cyclohexa-2,4-diene-1-sulfonic acid (CID 163691205) is 4-(2-aminoethyl)cyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 4-(2-aminoethyl)cyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 4-(2-aminoethyl)cyclohexa-2,4-diene-1-sulfonic acid is NCCC1=CCC(S(=O)(=O)O)C=C1.
What is the InChIKey of 4-(2-aminoethyl)cyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is JTCFRUDTHUKHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-3,8H,4-6,9H2,(H,10,11,12).
What are the key properties of 4-(2-aminoethyl)cyclohexa-2,4-diene-1-sulfonic acid?
4-(2-aminoethyl)cyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 203.26 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)cyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 163691205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).