6-aminocyclohexa-1,3-diene-1-sulfonic acid

C6H9NO3S — CID 123498999

IUPAC6-aminocyclohexa-1,3-diene-1-sulfonic acid
SMILESNC1CC=CC=C1S(=O)(=O)O
InChIInChI=1S/C6H9NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-2,4-5H,3,7H2,(H,8,9,10)
InChIKeyHTFMDQVAFQKKNS-UHFFFAOYSA-N
MW175.21 g/mol
LogP0.05
Rot. Bonds1

About 6-aminocyclohexa-1,3-diene-1-sulfonic acid

6-aminocyclohexa-1,3-diene-1-sulfonic acid (PubChem CID 123498999) has the molecular formula C6H9NO3S and a molecular weight of 175.21 g/mol. Its IUPAC name is 6-aminocyclohexa-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name6-aminocyclohexa-1,3-diene-1-sulfonic acid
PubChem CID123498999
Molecular FormulaC6H9NO3S
Molecular Weight175.21 g/mol
Exact Mass175.03
IUPAC Name6-aminocyclohexa-1,3-diene-1-sulfonic acid
SMILESNC1CC=CC=C1S(=O)(=O)O
InChIInChI=1S/C6H9NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-2,4-5H,3,7H2,(H,8,9,10)
InChIKeyHTFMDQVAFQKKNS-UHFFFAOYSA-N
XLogP0.05
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 50.05
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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Related Compounds

4-Amino-sulfanilic acid
CID 22761576
2-Sulfonylaniline
CID 87974308
4-Amino-6-fluorocyclohexa-1,5-diene-1-sulfonic acid
CID 91286099
3-Amino-4-fluorocyclohexa-1,5-diene-1-sulfonic acid
CID 91546568
5-Amino-2-fluorocyclohexa-1,3-diene-1-sulfonic acid
CID 91551595
2-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]ethanesulfonic acid
CID 44968176
2-[[(1R)-cyclohexa-2,4-dien-1-yl]amino]ethanesulfonic acid
CID 131801422
3-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]propane-1-sulfonic acid
CID 134828590
Dihydrothio-p-toluidinsulfosaure
CID 129646371
6-Amino-1-(trifluoromethyl)cyclohexa-2,4-diene-1-sulfonic acid
CID 153746513
5-Aminocyclohexa-1,3-diene-1,4-disulfonic acid
CID 18968175
4-Aminocyclohexa-1,5-diene-1-sulfonic acid
CID 18968176

Frequently Asked Questions

What is the IUPAC name of 6-aminocyclohexa-1,3-diene-1-sulfonic acid?
The IUPAC name of 6-aminocyclohexa-1,3-diene-1-sulfonic acid (CID 123498999) is 6-aminocyclohexa-1,3-diene-1-sulfonic acid.
What is the SMILES notation for 6-aminocyclohexa-1,3-diene-1-sulfonic acid?
The canonical SMILES for 6-aminocyclohexa-1,3-diene-1-sulfonic acid is NC1CC=CC=C1S(=O)(=O)O.
What is the InChIKey of 6-aminocyclohexa-1,3-diene-1-sulfonic acid?
The InChIKey is HTFMDQVAFQKKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-2,4-5H,3,7H2,(H,8,9,10).
What are the key properties of 6-aminocyclohexa-1,3-diene-1-sulfonic acid?
6-aminocyclohexa-1,3-diene-1-sulfonic acid has a molecular weight of 175.21 g/mol, XLogP of 0.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-aminocyclohexa-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 123498999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).