Sodium 1,6-dichlorocyclohexa-2,4-diene-1-sulfonate

C6H5Cl2NaO3S — CID 159222808

IUPACsodium 1,6-dichlorocyclohexa-2,4-diene-1-sulfonate
SMILESC1=CC(C(C=C1)(S(=O)(=O)[O-])Cl)Cl.[Na+]
InChIInChI=1S/C6H6Cl2O3S.Na/c7-5-3-1-2-4-6(5,8)12(9,10)11;/h1-5H,(H,9,10,11);/q;+1/p-1
InChIKeyKRXHRWDHXLYTOX-UHFFFAOYSA-M
MW251.06 g/mol
LogP—
Rot. Bonds1

About Sodium 1,6-dichlorocyclohexa-2,4-diene-1-sulfonate

Sodium 1,6-dichlorocyclohexa-2,4-diene-1-sulfonate (PubChem CID 159222808) has the molecular formula C6H5Cl2NaO3S and a molecular weight of 251.06 g/mol. Its IUPAC name is sodium 1,6-dichlorocyclohexa-2,4-diene-1-sulfonate.

Molecular Properties

Compound NameSodium 1,6-dichlorocyclohexa-2,4-diene-1-sulfonate
PubChem CID159222808
Molecular FormulaC6H5Cl2NaO3S
Molecular Weight251.06 g/mol
Exact Mass249.92
IUPAC Namesodium 1,6-dichlorocyclohexa-2,4-diene-1-sulfonate
SMILESC1=CC(C(C=C1)(S(=O)(=O)[O-])Cl)Cl.[Na+]
InChIInChI=1S/C6H6Cl2O3S.Na/c7-5-3-1-2-4-6(5,8)12(9,10)11;/h1-5H,(H,9,10,11);/q;+1/p-1
InChIKeyKRXHRWDHXLYTOX-UHFFFAOYSA-M
XLogP—
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity332

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Sodium 1,6-dichlorocyclohexa-2,4-diene-1-sulfonate?
The IUPAC name of Sodium 1,6-dichlorocyclohexa-2,4-diene-1-sulfonate (CID 159222808) is sodium 1,6-dichlorocyclohexa-2,4-diene-1-sulfonate.
What is the SMILES notation for Sodium 1,6-dichlorocyclohexa-2,4-diene-1-sulfonate?
The canonical SMILES for Sodium 1,6-dichlorocyclohexa-2,4-diene-1-sulfonate is C1=CC(C(C=C1)(S(=O)(=O)[O-])Cl)Cl.[Na+].
What is the InChIKey of Sodium 1,6-dichlorocyclohexa-2,4-diene-1-sulfonate?
The InChIKey is KRXHRWDHXLYTOX-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6Cl2O3S.Na/c7-5-3-1-2-4-6(5,8)12(9,10)11;/h1-5H,(H,9,10,11);/q;+1/p-1.
What are the key properties of Sodium 1,6-dichlorocyclohexa-2,4-diene-1-sulfonate?
Sodium 1,6-dichlorocyclohexa-2,4-diene-1-sulfonate has a molecular weight of 251.06 g/mol, XLogP of not available, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Sodium 1,6-dichlorocyclohexa-2,4-diene-1-sulfonate is sourced from PubChem (CID 159222808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).