[(5-aminocyclohexa-2,4-dien-1-yl)amino]methanesulfonic acid

C7H12N2O3S — CID 23462777

IUPAC[(5-aminocyclohexa-2,4-dien-1-yl)amino]methanesulfonic acid
SMILESNC1=CC=CC(NCS(=O)(=O)O)C1
InChIInChI=1S/C7H12N2O3S/c8-6-2-1-3-7(4-6)9-5-13(10,11)12/h1-3,7,9H,4-5,8H2,(H,10,11,12)
InChIKeySJQGDLBJGUDBKD-UHFFFAOYSA-N
MW204.25 g/mol
LogP-0.41
Rot. Bonds3

About [(5-aminocyclohexa-2,4-dien-1-yl)amino]methanesulfonic acid

[(5-aminocyclohexa-2,4-dien-1-yl)amino]methanesulfonic acid (PubChem CID 23462777) has the molecular formula C7H12N2O3S and a molecular weight of 204.25 g/mol. Its IUPAC name is [(5-aminocyclohexa-2,4-dien-1-yl)amino]methanesulfonic acid.

Molecular Properties

Compound Name[(5-aminocyclohexa-2,4-dien-1-yl)amino]methanesulfonic acid
PubChem CID23462777
Molecular FormulaC7H12N2O3S
Molecular Weight204.25 g/mol
Exact Mass204.06
IUPAC Name[(5-aminocyclohexa-2,4-dien-1-yl)amino]methanesulfonic acid
SMILESNC1=CC=CC(NCS(=O)(=O)O)C1
InChIInChI=1S/C7H12N2O3S/c8-6-2-1-3-7(4-6)9-5-13(10,11)12/h1-3,7,9H,4-5,8H2,(H,10,11,12)
InChIKeySJQGDLBJGUDBKD-UHFFFAOYSA-N
XLogP-0.41
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
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 [(5-aminocyclohexa-2,4-dien-1-yl)amino]methanesulfonic acid?
The IUPAC name of [(5-aminocyclohexa-2,4-dien-1-yl)amino]methanesulfonic acid (CID 23462777) is [(5-aminocyclohexa-2,4-dien-1-yl)amino]methanesulfonic acid.
What is the SMILES notation for [(5-aminocyclohexa-2,4-dien-1-yl)amino]methanesulfonic acid?
The canonical SMILES for [(5-aminocyclohexa-2,4-dien-1-yl)amino]methanesulfonic acid is NC1=CC=CC(NCS(=O)(=O)O)C1.
What is the InChIKey of [(5-aminocyclohexa-2,4-dien-1-yl)amino]methanesulfonic acid?
The InChIKey is SJQGDLBJGUDBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3S/c8-6-2-1-3-7(4-6)9-5-13(10,11)12/h1-3,7,9H,4-5,8H2,(H,10,11,12).
What are the key properties of [(5-aminocyclohexa-2,4-dien-1-yl)amino]methanesulfonic acid?
[(5-aminocyclohexa-2,4-dien-1-yl)amino]methanesulfonic acid has a molecular weight of 204.25 g/mol, XLogP of -0.41, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-aminocyclohexa-2,4-dien-1-yl)amino]methanesulfonic acid is sourced from PubChem (CID 23462777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).