disodium;benzenesulfonic acid;sulfate

C6H6Na2O7S2 — CID 159561788

IUPACdisodium;benzenesulfonic acid;sulfate
SMILESO=S(=O)(O)c1ccccc1.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C6H6O3S.2Na.H2O4S/c7-10(8,9)6-4-2-1-3-5-6;;;1-5(2,3)4/h1-5H,(H,7,8,9);;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyMGSFRPVDMRDMTH-UHFFFAOYSA-L
MW300.22 g/mol
LogP-6.40
Rot. Bonds1

About disodium;benzenesulfonic acid;sulfate

disodium;benzenesulfonic acid;sulfate (PubChem CID 159561788) has the molecular formula C6H6Na2O7S2 and a molecular weight of 300.22 g/mol. Its IUPAC name is disodium;benzenesulfonic acid;sulfate.

Molecular Properties

Compound Namedisodium;benzenesulfonic acid;sulfate
PubChem CID159561788
Molecular FormulaC6H6Na2O7S2
Molecular Weight300.22 g/mol
Exact Mass299.94
IUPAC Namedisodium;benzenesulfonic acid;sulfate
SMILESO=S(=O)(O)c1ccccc1.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C6H6O3S.2Na.H2O4S/c7-10(8,9)6-4-2-1-3-5-6;;;1-5(2,3)4/h1-5H,(H,7,8,9);;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyMGSFRPVDMRDMTH-UHFFFAOYSA-L
XLogP-6.40
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 5-6.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzenesulfonic acid
CID 87196622
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CID 87184776
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CID 173198982
benzenesulfonic acid;mercury(1+);hydrate
CID 21150893
calcium;azane;benzenesulfonate;benzenesulfonic acid
CID 173423986
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CID 19833141
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CID 175093341
benzenesulfonic acid;formamide
CID 161208956
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CID 175224750
calcium;hydride;4-phenylbenzenesulfonic acid
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Frequently Asked Questions

What is the IUPAC name of disodium;benzenesulfonic acid;sulfate?
The IUPAC name of disodium;benzenesulfonic acid;sulfate (CID 159561788) is disodium;benzenesulfonic acid;sulfate.
What is the SMILES notation for disodium;benzenesulfonic acid;sulfate?
The canonical SMILES for disodium;benzenesulfonic acid;sulfate is O=S(=O)(O)c1ccccc1.O=S(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;benzenesulfonic acid;sulfate?
The InChIKey is MGSFRPVDMRDMTH-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H6O3S.2Na.H2O4S/c7-10(8,9)6-4-2-1-3-5-6;;;1-5(2,3)4/h1-5H,(H,7,8,9);;;(H2,1,2,3,4)/q;2*+1;/p-2.
What are the key properties of disodium;benzenesulfonic acid;sulfate?
disodium;benzenesulfonic acid;sulfate has a molecular weight of 300.22 g/mol, XLogP of -6.40, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;benzenesulfonic acid;sulfate is sourced from PubChem (CID 159561788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).