5-aminocyclohexa-1,3-diene-1,4-disulfonic acid

C6H9NO6S2 — CID 18968175

IUPAC5-aminocyclohexa-1,3-diene-1,4-disulfonic acid
SMILESNC1CC(S(=O)(=O)O)=CC=C1S(=O)(=O)O
InChIInChI=1S/C6H9NO6S2/c7-5-3-4(14(8,9)10)1-2-6(5)15(11,12)13/h1-2,5H,3,7H2,(H,8,9,10)(H,11,12,13)
InChIKeyAQHMJNRMWQIDNA-UHFFFAOYSA-N
MW255.27 g/mol
LogP-0.74
Rot. Bonds2

About 5-aminocyclohexa-1,3-diene-1,4-disulfonic acid

5-aminocyclohexa-1,3-diene-1,4-disulfonic acid (PubChem CID 18968175) has the molecular formula C6H9NO6S2 and a molecular weight of 255.27 g/mol. Its IUPAC name is 5-aminocyclohexa-1,3-diene-1,4-disulfonic acid.

Molecular Properties

Compound Name5-aminocyclohexa-1,3-diene-1,4-disulfonic acid
PubChem CID18968175
Molecular FormulaC6H9NO6S2
Molecular Weight255.27 g/mol
Exact Mass254.99
IUPAC Name5-aminocyclohexa-1,3-diene-1,4-disulfonic acid
SMILESNC1CC(S(=O)(=O)O)=CC=C1S(=O)(=O)O
InChIInChI=1S/C6H9NO6S2/c7-5-3-4(14(8,9)10)1-2-6(5)15(11,12)13/h1-2,5H,3,7H2,(H,8,9,10)(H,11,12,13)
InChIKeyAQHMJNRMWQIDNA-UHFFFAOYSA-N
XLogP-0.74
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-1,3-diene-1,4-disulfonic acid?
The IUPAC name of 5-aminocyclohexa-1,3-diene-1,4-disulfonic acid (CID 18968175) is 5-aminocyclohexa-1,3-diene-1,4-disulfonic acid.
What is the SMILES notation for 5-aminocyclohexa-1,3-diene-1,4-disulfonic acid?
The canonical SMILES for 5-aminocyclohexa-1,3-diene-1,4-disulfonic acid is NC1CC(S(=O)(=O)O)=CC=C1S(=O)(=O)O.
What is the InChIKey of 5-aminocyclohexa-1,3-diene-1,4-disulfonic acid?
The InChIKey is AQHMJNRMWQIDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO6S2/c7-5-3-4(14(8,9)10)1-2-6(5)15(11,12)13/h1-2,5H,3,7H2,(H,8,9,10)(H,11,12,13).
What are the key properties of 5-aminocyclohexa-1,3-diene-1,4-disulfonic acid?
5-aminocyclohexa-1,3-diene-1,4-disulfonic acid has a molecular weight of 255.27 g/mol, XLogP of -0.74, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminocyclohexa-1,3-diene-1,4-disulfonic acid is sourced from PubChem (CID 18968175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).