disodium;cyclohexa-1,3-diene-1,3-disulfonate

C6H6Na2O6S2 — CID 101365820

IUPACdisodium;cyclohexa-1,3-diene-1,3-disulfonate
SMILESO=S(=O)([O-])C1=CCCC(S(=O)(=O)[O-])=C1.[Na+].[Na+]
InChIInChI=1S/C6H8O6S2.2Na/c7-13(8,9)5-2-1-3-6(4-5)14(10,11)12;;/h2,4H,1,3H2,(H,7,8,9)(H,10,11,12);;/q;2*+1/p-2
InChIKeyKBMKLZGXOFCYCK-UHFFFAOYSA-L
MW284.22 g/mol
LogP-6.35
Rot. Bonds2

About disodium;cyclohexa-1,3-diene-1,3-disulfonate

disodium;cyclohexa-1,3-diene-1,3-disulfonate (PubChem CID 101365820) has the molecular formula C6H6Na2O6S2 and a molecular weight of 284.22 g/mol. Its IUPAC name is disodium;cyclohexa-1,3-diene-1,3-disulfonate.

Molecular Properties

Compound Namedisodium;cyclohexa-1,3-diene-1,3-disulfonate
PubChem CID101365820
Molecular FormulaC6H6Na2O6S2
Molecular Weight284.22 g/mol
Exact Mass283.94
IUPAC Namedisodium;cyclohexa-1,3-diene-1,3-disulfonate
SMILESO=S(=O)([O-])C1=CCCC(S(=O)(=O)[O-])=C1.[Na+].[Na+]
InChIInChI=1S/C6H8O6S2.2Na/c7-13(8,9)5-2-1-3-6(4-5)14(10,11)12;;/h2,4H,1,3H2,(H,7,8,9)(H,10,11,12);;/q;2*+1/p-2
InChIKeyKBMKLZGXOFCYCK-UHFFFAOYSA-L
XLogP-6.35
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 5-6.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 disodium;cyclohexa-1,3-diene-1,3-disulfonate?
The IUPAC name of disodium;cyclohexa-1,3-diene-1,3-disulfonate (CID 101365820) is disodium;cyclohexa-1,3-diene-1,3-disulfonate.
What is the SMILES notation for disodium;cyclohexa-1,3-diene-1,3-disulfonate?
The canonical SMILES for disodium;cyclohexa-1,3-diene-1,3-disulfonate is O=S(=O)([O-])C1=CCCC(S(=O)(=O)[O-])=C1.[Na+].[Na+].
What is the InChIKey of disodium;cyclohexa-1,3-diene-1,3-disulfonate?
The InChIKey is KBMKLZGXOFCYCK-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H8O6S2.2Na/c7-13(8,9)5-2-1-3-6(4-5)14(10,11)12;;/h2,4H,1,3H2,(H,7,8,9)(H,10,11,12);;/q;2*+1/p-2.
What are the key properties of disodium;cyclohexa-1,3-diene-1,3-disulfonate?
disodium;cyclohexa-1,3-diene-1,3-disulfonate has a molecular weight of 284.22 g/mol, XLogP of -6.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;cyclohexa-1,3-diene-1,3-disulfonate is sourced from PubChem (CID 101365820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).