4-chloro-4-nitrocyclohexa-1,5-diene-1-sulfonic acid

C6H6ClNO5S — CID 86741867

IUPAC4-chloro-4-nitrocyclohexa-1,5-diene-1-sulfonic acid
SMILESO=[N+]([O-])C1(Cl)C=CC(S(=O)(=O)O)=CC1
InChIInChI=1S/C6H6ClNO5S/c7-6(8(9)10)3-1-5(2-4-6)14(11,12)13/h1-3H,4H2,(H,11,12,13)
InChIKeyYFZOHHXLERUNLS-UHFFFAOYSA-N
MW239.64 g/mol
LogP0.93
Rot. Bonds2

About 4-chloro-4-nitrocyclohexa-1,5-diene-1-sulfonic acid

4-chloro-4-nitrocyclohexa-1,5-diene-1-sulfonic acid (PubChem CID 86741867) has the molecular formula C6H6ClNO5S and a molecular weight of 239.64 g/mol. Its IUPAC name is 4-chloro-4-nitrocyclohexa-1,5-diene-1-sulfonic acid.

Molecular Properties

Compound Name4-chloro-4-nitrocyclohexa-1,5-diene-1-sulfonic acid
PubChem CID86741867
Molecular FormulaC6H6ClNO5S
Molecular Weight239.64 g/mol
Exact Mass238.97
IUPAC Name4-chloro-4-nitrocyclohexa-1,5-diene-1-sulfonic acid
SMILESO=[N+]([O-])C1(Cl)C=CC(S(=O)(=O)O)=CC1
InChIInChI=1S/C6H6ClNO5S/c7-6(8(9)10)3-1-5(2-4-6)14(11,12)13/h1-3H,4H2,(H,11,12,13)
InChIKeyYFZOHHXLERUNLS-UHFFFAOYSA-N
XLogP0.93
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.64
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-4-nitrocyclohexa-1,5-diene-1-sulfonic acid?
The IUPAC name of 4-chloro-4-nitrocyclohexa-1,5-diene-1-sulfonic acid (CID 86741867) is 4-chloro-4-nitrocyclohexa-1,5-diene-1-sulfonic acid.
What is the SMILES notation for 4-chloro-4-nitrocyclohexa-1,5-diene-1-sulfonic acid?
The canonical SMILES for 4-chloro-4-nitrocyclohexa-1,5-diene-1-sulfonic acid is O=[N+]([O-])C1(Cl)C=CC(S(=O)(=O)O)=CC1.
What is the InChIKey of 4-chloro-4-nitrocyclohexa-1,5-diene-1-sulfonic acid?
The InChIKey is YFZOHHXLERUNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO5S/c7-6(8(9)10)3-1-5(2-4-6)14(11,12)13/h1-3H,4H2,(H,11,12,13).
What are the key properties of 4-chloro-4-nitrocyclohexa-1,5-diene-1-sulfonic acid?
4-chloro-4-nitrocyclohexa-1,5-diene-1-sulfonic acid has a molecular weight of 239.64 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-nitrocyclohexa-1,5-diene-1-sulfonic acid is sourced from PubChem (CID 86741867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).