disodium;3,4-dihydroxybenzene-5-ide-1-sulfonate

C6H4Na2O5S — CID 59657177

IUPACdisodium;3,4-dihydroxybenzene-5-ide-1-sulfonate
SMILESO=S(=O)([O-])c1c[c-]c(O)c(O)c1.[Na+].[Na+]
InChIInChI=1S/C6H5O5S.2Na/c7-5-2-1-4(3-6(5)8)12(9,10)11;;/h1,3,7-8H,(H,9,10,11);;/q-1;2*+1/p-1
InChIKeyTXOGWQAVLXILRQ-UHFFFAOYSA-M
MW234.14 g/mol
LogP-6.19
Rot. Bonds1

About disodium;3,4-dihydroxybenzene-5-ide-1-sulfonate

disodium;3,4-dihydroxybenzene-5-ide-1-sulfonate (PubChem CID 59657177) has the molecular formula C6H4Na2O5S and a molecular weight of 234.14 g/mol. Its IUPAC name is disodium;3,4-dihydroxybenzene-5-ide-1-sulfonate.

Molecular Properties

Compound Namedisodium;3,4-dihydroxybenzene-5-ide-1-sulfonate
PubChem CID59657177
Molecular FormulaC6H4Na2O5S
Molecular Weight234.14 g/mol
Exact Mass233.96
IUPAC Namedisodium;3,4-dihydroxybenzene-5-ide-1-sulfonate
SMILESO=S(=O)([O-])c1c[c-]c(O)c(O)c1.[Na+].[Na+]
InChIInChI=1S/C6H5O5S.2Na/c7-5-2-1-4(3-6(5)8)12(9,10)11;;/h1,3,7-8H,(H,9,10,11);;/q-1;2*+1/p-1
InChIKeyTXOGWQAVLXILRQ-UHFFFAOYSA-M
XLogP-6.19
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.14
LogP ≤ 5-6.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 6451277
CID 6451277
lithium;sodium;bis(4-hydroxybenzenesulfonate)
CID 173430636
sodium 4-hydroxy-3-iodobenzenesulfonate
CID 23688282
disodium;bis(4-hydroxybenzenesulfonate);dihydrate
CID 160943601
tetrasodium;25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate
CID 14359484
silver 4-hydroxy-3-methylbenzenesulfonate
CID 174992481
tetrasodium;benzene-1,2-diol;2-butyl-6-methylbenzene-1,4-diol;3,4-dihydroxybenzene-5-ide-1-sulfonate;2,4-dihydroxynaphthalene-1-sulfonate;bis(2,5-dimethylbenzene-1,4-diol);2,6-dimethylbenzene-1,4-diol;ethane;naphthalene-2,3-diol;sulfur trioxide;3,4,5-trihydroxybenzenesulfonate
CID 158060465
CID 6328183
CID 6328183
4,6-dihydroxynaphthalene-2-sulfonate
CID 19096570
sodium 7-hydroxynaphthalene-2-sulfonate
CID 23667647
3,4-dihydroxy-5-sulfinatooxybenzenesulfonate
CID 20650842
zinc;bis(4-hydroxybenzenesulfonate);hydrate
CID 140994815

Frequently Asked Questions

What is the IUPAC name of disodium;3,4-dihydroxybenzene-5-ide-1-sulfonate?
The IUPAC name of disodium;3,4-dihydroxybenzene-5-ide-1-sulfonate (CID 59657177) is disodium;3,4-dihydroxybenzene-5-ide-1-sulfonate.
What is the SMILES notation for disodium;3,4-dihydroxybenzene-5-ide-1-sulfonate?
The canonical SMILES for disodium;3,4-dihydroxybenzene-5-ide-1-sulfonate is O=S(=O)([O-])c1c[c-]c(O)c(O)c1.[Na+].[Na+].
What is the InChIKey of disodium;3,4-dihydroxybenzene-5-ide-1-sulfonate?
The InChIKey is TXOGWQAVLXILRQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5O5S.2Na/c7-5-2-1-4(3-6(5)8)12(9,10)11;;/h1,3,7-8H,(H,9,10,11);;/q-1;2*+1/p-1.
What are the key properties of disodium;3,4-dihydroxybenzene-5-ide-1-sulfonate?
disodium;3,4-dihydroxybenzene-5-ide-1-sulfonate has a molecular weight of 234.14 g/mol, XLogP of -6.19, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3,4-dihydroxybenzene-5-ide-1-sulfonate is sourced from PubChem (CID 59657177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).