(3-diazocyclohexa-1,5-dien-1-yl)-hydroxymethanesulfonic acid

C7H8N2O4S — CID 54387264

IUPAC(3-diazocyclohexa-1,5-dien-1-yl)-hydroxymethanesulfonic acid
SMILES[N-]=[N+]=C1C=C(C(O)S(=O)(=O)O)C=CC1
InChIInChI=1S/C7H8N2O4S/c8-9-6-3-1-2-5(4-6)7(10)14(11,12)13/h1-2,4,7,10H,3H2,(H,11,12,13)
InChIKeyVECMTSTZZKQBGG-UHFFFAOYSA-N
MW216.22 g/mol
LogP-0.25
Rot. Bonds2

About (3-diazocyclohexa-1,5-dien-1-yl)-hydroxymethanesulfonic acid

(3-diazocyclohexa-1,5-dien-1-yl)-hydroxymethanesulfonic acid (PubChem CID 54387264) has the molecular formula C7H8N2O4S and a molecular weight of 216.22 g/mol. Its IUPAC name is (3-diazocyclohexa-1,5-dien-1-yl)-hydroxymethanesulfonic acid.

Molecular Properties

Compound Name(3-diazocyclohexa-1,5-dien-1-yl)-hydroxymethanesulfonic acid
PubChem CID54387264
Molecular FormulaC7H8N2O4S
Molecular Weight216.22 g/mol
Exact Mass216.02
IUPAC Name(3-diazocyclohexa-1,5-dien-1-yl)-hydroxymethanesulfonic acid
SMILES[N-]=[N+]=C1C=C(C(O)S(=O)(=O)O)C=CC1
InChIInChI=1S/C7H8N2O4S/c8-9-6-3-1-2-5(4-6)7(10)14(11,12)13/h1-2,4,7,10H,3H2,(H,11,12,13)
InChIKeyVECMTSTZZKQBGG-UHFFFAOYSA-N
XLogP-0.25
TPSA111.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-diazocyclohexa-1,5-dien-1-yl)-hydroxymethanesulfonic acid?
The IUPAC name of (3-diazocyclohexa-1,5-dien-1-yl)-hydroxymethanesulfonic acid (CID 54387264) is (3-diazocyclohexa-1,5-dien-1-yl)-hydroxymethanesulfonic acid.
What is the SMILES notation for (3-diazocyclohexa-1,5-dien-1-yl)-hydroxymethanesulfonic acid?
The canonical SMILES for (3-diazocyclohexa-1,5-dien-1-yl)-hydroxymethanesulfonic acid is [N-]=[N+]=C1C=C(C(O)S(=O)(=O)O)C=CC1.
What is the InChIKey of (3-diazocyclohexa-1,5-dien-1-yl)-hydroxymethanesulfonic acid?
The InChIKey is VECMTSTZZKQBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4S/c8-9-6-3-1-2-5(4-6)7(10)14(11,12)13/h1-2,4,7,10H,3H2,(H,11,12,13).
What are the key properties of (3-diazocyclohexa-1,5-dien-1-yl)-hydroxymethanesulfonic acid?
(3-diazocyclohexa-1,5-dien-1-yl)-hydroxymethanesulfonic acid has a molecular weight of 216.22 g/mol, XLogP of -0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-diazocyclohexa-1,5-dien-1-yl)-hydroxymethanesulfonic acid is sourced from PubChem (CID 54387264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).