3-diazo-6-phenylsulfanylcyclohexa-1,5-diene-1-sulfonic acid

C12H10N2O3S2 — CID 54326371

IUPAC3-diazo-6-phenylsulfanylcyclohexa-1,5-diene-1-sulfonic acid
SMILES[N-]=[N+]=C1C=C(S(=O)(=O)O)C(Sc2ccccc2)=CC1
InChIInChI=1S/C12H10N2O3S2/c13-14-9-6-7-11(12(8-9)19(15,16)17)18-10-4-2-1-3-5-10/h1-5,7-8H,6H2,(H,15,16,17)
InChIKeySVFMSBGBWCYXNH-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.51
Rot. Bonds3

About 3-diazo-6-phenylsulfanylcyclohexa-1,5-diene-1-sulfonic acid

3-diazo-6-phenylsulfanylcyclohexa-1,5-diene-1-sulfonic acid (PubChem CID 54326371) has the molecular formula C12H10N2O3S2 and a molecular weight of 294.36 g/mol. Its IUPAC name is 3-diazo-6-phenylsulfanylcyclohexa-1,5-diene-1-sulfonic acid.

Molecular Properties

Compound Name3-diazo-6-phenylsulfanylcyclohexa-1,5-diene-1-sulfonic acid
PubChem CID54326371
Molecular FormulaC12H10N2O3S2
Molecular Weight294.36 g/mol
Exact Mass294.01
IUPAC Name3-diazo-6-phenylsulfanylcyclohexa-1,5-diene-1-sulfonic acid
SMILES[N-]=[N+]=C1C=C(S(=O)(=O)O)C(Sc2ccccc2)=CC1
InChIInChI=1S/C12H10N2O3S2/c13-14-9-6-7-11(12(8-9)19(15,16)17)18-10-4-2-1-3-5-10/h1-5,7-8H,6H2,(H,15,16,17)
InChIKeySVFMSBGBWCYXNH-UHFFFAOYSA-N
XLogP2.51
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
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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Related Compounds

5-methylidene-2-phenylsulfanylcyclopent-2-en-1-one
CID 86101384
5-diazo-2-(phenyldisulfanyl)cyclohexa-1,3-diene chloride
CID 86588164
6-anilino-3-diazocyclohexa-1,5-diene-1-carboxylic acid
CID 54396177
(3-diazocyclohexa-1,5-dien-1-yl)-hydroxymethanesulfonic acid
CID 54387264
1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenylsulfanylbenzene;toluene
CID 171922932
phenylsulfanylbenzene;urea
CID 161199097
CID 66690055
CID 66690055
6-oxo-3-(2-phenylpropan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid
CID 165375477
1,1-difluoro-2-hydroxyethanesulfonic acid;phenylsulfanylbenzene
CID 171931419
2-phenylsulfanylcyclohept-2-en-1-one
CID 13029193
benzenesulfonic acid
CID 87196622
(3-diazo-6-phenyliminocyclohexen-1-yl)phosphonic acid
CID 57235169

Frequently Asked Questions

What is the IUPAC name of 3-diazo-6-phenylsulfanylcyclohexa-1,5-diene-1-sulfonic acid?
The IUPAC name of 3-diazo-6-phenylsulfanylcyclohexa-1,5-diene-1-sulfonic acid (CID 54326371) is 3-diazo-6-phenylsulfanylcyclohexa-1,5-diene-1-sulfonic acid.
What is the SMILES notation for 3-diazo-6-phenylsulfanylcyclohexa-1,5-diene-1-sulfonic acid?
The canonical SMILES for 3-diazo-6-phenylsulfanylcyclohexa-1,5-diene-1-sulfonic acid is [N-]=[N+]=C1C=C(S(=O)(=O)O)C(Sc2ccccc2)=CC1.
What is the InChIKey of 3-diazo-6-phenylsulfanylcyclohexa-1,5-diene-1-sulfonic acid?
The InChIKey is SVFMSBGBWCYXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S2/c13-14-9-6-7-11(12(8-9)19(15,16)17)18-10-4-2-1-3-5-10/h1-5,7-8H,6H2,(H,15,16,17).
What are the key properties of 3-diazo-6-phenylsulfanylcyclohexa-1,5-diene-1-sulfonic acid?
3-diazo-6-phenylsulfanylcyclohexa-1,5-diene-1-sulfonic acid has a molecular weight of 294.36 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diazo-6-phenylsulfanylcyclohexa-1,5-diene-1-sulfonic acid is sourced from PubChem (CID 54326371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).