1,5-diaminocyclohexa-2,4-diene-1-sulfonic acid

C6H10N2O3S — CID 23461276

IUPAC1,5-diaminocyclohexa-2,4-diene-1-sulfonic acid
SMILESNC1=CC=CC(N)(S(=O)(=O)O)C1
InChIInChI=1S/C6H10N2O3S/c7-5-2-1-3-6(8,4-5)12(9,10)11/h1-3H,4,7-8H2,(H,9,10,11)
InChIKeyYWIULIPFAXMSEF-UHFFFAOYSA-N
MW190.22 g/mol
LogP-0.67
Rot. Bonds1

About 1,5-diaminocyclohexa-2,4-diene-1-sulfonic acid

1,5-diaminocyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 23461276) has the molecular formula C6H10N2O3S and a molecular weight of 190.22 g/mol. Its IUPAC name is 1,5-diaminocyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name1,5-diaminocyclohexa-2,4-diene-1-sulfonic acid
PubChem CID23461276
Molecular FormulaC6H10N2O3S
Molecular Weight190.22 g/mol
Exact Mass190.04
IUPAC Name1,5-diaminocyclohexa-2,4-diene-1-sulfonic acid
SMILESNC1=CC=CC(N)(S(=O)(=O)O)C1
InChIInChI=1S/C6H10N2O3S/c7-5-2-1-3-6(8,4-5)12(9,10)11/h1-3H,4,7-8H2,(H,9,10,11)
InChIKeyYWIULIPFAXMSEF-UHFFFAOYSA-N
XLogP-0.67
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 5-0.67
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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Related Compounds

4-Amino-sulfanilic acid
CID 22761576
Natrium-2,4-diaminobenzol-4-sulphonat
CID 129890110
1,4-Diaminocyclohexa-2,4-diene-1-sulfonyl fluoride
CID 88828278
1-Iodo-sulfanilic acid
CID 129695627
3-Aminocyclohexa-2,6-diene-1-sulfonic acid
CID 164576904
4-Aminocyclohexa-1,3-diene-1-sulfonic acid
CID 19096552
2,4-Diaminocyclohexa-1,5-diene-1-sulfonic acid
CID 21525091
1-Aminocyclohexa-2,4-diene-1-sulfonic acid
CID 21667404
1,2-Diaminocyclohexa-2,5-diene-1-sulfonic acid
CID 22141821
1,3,6-Triaminocyclohexa-2,4-diene-1-sulfonic acid
CID 23105422
1,3-Diamino-6-methylcyclohexa-2,4-diene-1-sulfonic acid
CID 87076582
1,4-Diamino-6-methylcyclohexa-2,4-diene-1-sulfonic acid
CID 88263852

Frequently Asked Questions

What is the IUPAC name of 1,5-diaminocyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 1,5-diaminocyclohexa-2,4-diene-1-sulfonic acid (CID 23461276) is 1,5-diaminocyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 1,5-diaminocyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 1,5-diaminocyclohexa-2,4-diene-1-sulfonic acid is NC1=CC=CC(N)(S(=O)(=O)O)C1.
What is the InChIKey of 1,5-diaminocyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is YWIULIPFAXMSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O3S/c7-5-2-1-3-6(8,4-5)12(9,10)11/h1-3H,4,7-8H2,(H,9,10,11).
What are the key properties of 1,5-diaminocyclohexa-2,4-diene-1-sulfonic acid?
1,5-diaminocyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 190.22 g/mol, XLogP of -0.67, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diaminocyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 23461276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).