sodium;4,5-dihydroxybenzene-1,3-disulfonic acid;hydride

C6H7NaO8S2 — CID 172995228

IUPACsodium;4,5-dihydroxybenzene-1,3-disulfonic acid;hydride
SMILESO=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1.[H-].[Na+]
InChIInChI=1S/C6H6O8S2.Na.H/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);;/q;+1;-1
InChIKeyWKOHEEZDEVXKHO-UHFFFAOYSA-N
MW294.24 g/mol
LogP-3.29
Rot. Bonds2

About sodium;4,5-dihydroxybenzene-1,3-disulfonic acid;hydride

sodium;4,5-dihydroxybenzene-1,3-disulfonic acid;hydride (PubChem CID 172995228) has the molecular formula C6H7NaO8S2 and a molecular weight of 294.24 g/mol. Its IUPAC name is sodium;4,5-dihydroxybenzene-1,3-disulfonic acid;hydride.

Molecular Properties

Compound Namesodium;4,5-dihydroxybenzene-1,3-disulfonic acid;hydride
PubChem CID172995228
Molecular FormulaC6H7NaO8S2
Molecular Weight294.24 g/mol
Exact Mass293.95
IUPAC Namesodium;4,5-dihydroxybenzene-1,3-disulfonic acid;hydride
SMILESO=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1.[H-].[Na+]
InChIInChI=1S/C6H6O8S2.Na.H/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);;/q;+1;-1
InChIKeyWKOHEEZDEVXKHO-UHFFFAOYSA-N
XLogP-3.29
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 5-3.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trihydroxybenzenesulfonic acid
CID 15787789
4-(2,3-dihydroxy-5-sulfophenyl)sulfonyloxy-5-hydroxybenzene-1,3-disulfonic acid
CID 91023682
2-hydroxy-3,5-disulfobenzoic acid
CID 23422677
disodium;4,5-dihydroxynaphthalene-2,7-disulfonic acid;hydride
CID 173012475
trisodium;4,5-dihydroxybenzene-1,2,3-trisulfonic acid;hydride
CID 173394878
2-iodylbenzene-1,3,5-trisulfonic acid
CID 23357595
1,4-dihydroxynaphthalene-2,7-disulfonic acid
CID 151440916
CID 6451277
CID 6451277
3,4-dihydroxy-5-hydroxysulfanylbenzenesulfonic acid
CID 23379971
CID 173398336
CID 173398336
disodium;hydride;3-hydroxynaphthalene-2,6-disulfonic acid
CID 174552930
CID 173394881
CID 173394881

Frequently Asked Questions

What is the IUPAC name of sodium;4,5-dihydroxybenzene-1,3-disulfonic acid;hydride?
The IUPAC name of sodium;4,5-dihydroxybenzene-1,3-disulfonic acid;hydride (CID 172995228) is sodium;4,5-dihydroxybenzene-1,3-disulfonic acid;hydride.
What is the SMILES notation for sodium;4,5-dihydroxybenzene-1,3-disulfonic acid;hydride?
The canonical SMILES for sodium;4,5-dihydroxybenzene-1,3-disulfonic acid;hydride is O=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1.[H-].[Na+].
What is the InChIKey of sodium;4,5-dihydroxybenzene-1,3-disulfonic acid;hydride?
The InChIKey is WKOHEEZDEVXKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O8S2.Na.H/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);;/q;+1;-1.
What are the key properties of sodium;4,5-dihydroxybenzene-1,3-disulfonic acid;hydride?
sodium;4,5-dihydroxybenzene-1,3-disulfonic acid;hydride has a molecular weight of 294.24 g/mol, XLogP of -3.29, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4,5-dihydroxybenzene-1,3-disulfonic acid;hydride is sourced from PubChem (CID 172995228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).