disodium;2,3,5,6-tetrachlorobenzene-1,4-disulfonate;dihydrate

C6H4Cl4Na2O8S2 — CID 44657836

IUPACdisodium;2,3,5,6-tetrachlorobenzene-1,4-disulfonate;dihydrate
SMILESO.O.O=S(=O)([O-])c1c(Cl)c(Cl)c(S(=O)(=O)[O-])c(Cl)c1Cl.[Na+].[Na+]
InChIInChI=1S/C6H2Cl4O6S2.2Na.2H2O/c7-1-2(8)6(18(14,15)16)4(10)3(9)5(1)17(11,12)13;;;;/h(H,11,12,13)(H,14,15,16);;;2*1H2/q;2*+1;;/p-2
InChIKeyHXWGRHSYOBIYIR-UHFFFAOYSA-L
MW456.02 g/mol
LogP-5.53
Rot. Bonds2

About disodium;2,3,5,6-tetrachlorobenzene-1,4-disulfonate;dihydrate

disodium;2,3,5,6-tetrachlorobenzene-1,4-disulfonate;dihydrate (PubChem CID 44657836) has the molecular formula C6H4Cl4Na2O8S2 and a molecular weight of 456.02 g/mol. Its IUPAC name is disodium;2,3,5,6-tetrachlorobenzene-1,4-disulfonate;dihydrate.

Molecular Properties

Compound Namedisodium;2,3,5,6-tetrachlorobenzene-1,4-disulfonate;dihydrate
PubChem CID44657836
Molecular FormulaC6H4Cl4Na2O8S2
Molecular Weight456.02 g/mol
Exact Mass453.79
IUPAC Namedisodium;2,3,5,6-tetrachlorobenzene-1,4-disulfonate;dihydrate
SMILESO.O.O=S(=O)([O-])c1c(Cl)c(Cl)c(S(=O)(=O)[O-])c(Cl)c1Cl.[Na+].[Na+]
InChIInChI=1S/C6H2Cl4O6S2.2Na.2H2O/c7-1-2(8)6(18(14,15)16)4(10)3(9)5(1)17(11,12)13;;;;/h(H,11,12,13)(H,14,15,16);;;2*1H2/q;2*+1;;/p-2
InChIKeyHXWGRHSYOBIYIR-UHFFFAOYSA-L
XLogP-5.53
TPSA177.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.02
LogP ≤ 5-5.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;2,3,5,6-tetrachlorobenzene-1,4-disulfonate;dihydrate?
The IUPAC name of disodium;2,3,5,6-tetrachlorobenzene-1,4-disulfonate;dihydrate (CID 44657836) is disodium;2,3,5,6-tetrachlorobenzene-1,4-disulfonate;dihydrate.
What is the SMILES notation for disodium;2,3,5,6-tetrachlorobenzene-1,4-disulfonate;dihydrate?
The canonical SMILES for disodium;2,3,5,6-tetrachlorobenzene-1,4-disulfonate;dihydrate is O.O.O=S(=O)([O-])c1c(Cl)c(Cl)c(S(=O)(=O)[O-])c(Cl)c1Cl.[Na+].[Na+].
What is the InChIKey of disodium;2,3,5,6-tetrachlorobenzene-1,4-disulfonate;dihydrate?
The InChIKey is HXWGRHSYOBIYIR-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H2Cl4O6S2.2Na.2H2O/c7-1-2(8)6(18(14,15)16)4(10)3(9)5(1)17(11,12)13;;;;/h(H,11,12,13)(H,14,15,16);;;2*1H2/q;2*+1;;/p-2.
What are the key properties of disodium;2,3,5,6-tetrachlorobenzene-1,4-disulfonate;dihydrate?
disodium;2,3,5,6-tetrachlorobenzene-1,4-disulfonate;dihydrate has a molecular weight of 456.02 g/mol, XLogP of -5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2,3,5,6-tetrachlorobenzene-1,4-disulfonate;dihydrate is sourced from PubChem (CID 44657836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).