3,4-dihydroxy-5-sulfinatooxybenzenesulfonate

C6H4O8S2-2 — CID 20650842

IUPAC3,4-dihydroxy-5-sulfinatooxybenzenesulfonate
SMILESO=S([O-])Oc1cc(S(=O)(=O)[O-])cc(O)c1O
InChIInChI=1S/C6H6O8S2/c7-4-1-3(16(11,12)13)2-5(6(4)8)14-15(9)10/h1-2,7-8H,(H,9,10)(H,11,12,13)/p-2
InChIKeyDHMQYQZSISKVJS-UHFFFAOYSA-L
MW268.22 g/mol
LogP-0.83
Rot. Bonds3

About 3,4-dihydroxy-5-sulfinatooxybenzenesulfonate

3,4-dihydroxy-5-sulfinatooxybenzenesulfonate (PubChem CID 20650842) has the molecular formula C6H4O8S2-2 and a molecular weight of 268.22 g/mol. Its IUPAC name is 3,4-dihydroxy-5-sulfinatooxybenzenesulfonate.

Molecular Properties

Compound Name3,4-dihydroxy-5-sulfinatooxybenzenesulfonate
PubChem CID20650842
Molecular FormulaC6H4O8S2-2
Molecular Weight268.22 g/mol
Exact Mass267.94
IUPAC Name3,4-dihydroxy-5-sulfinatooxybenzenesulfonate
SMILESO=S([O-])Oc1cc(S(=O)(=O)[O-])cc(O)c1O
InChIInChI=1S/C6H6O8S2/c7-4-1-3(16(11,12)13)2-5(6(4)8)14-15(9)10/h1-2,7-8H,(H,9,10)(H,11,12,13)/p-2
InChIKeyDHMQYQZSISKVJS-UHFFFAOYSA-L
XLogP-0.83
TPSA147.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 6451277
CID 6451277
disodium;3-[(2-iodoacetyl)amino]-4-sulfinatooxybenzenesulfonate
CID 23514902
[5-chloro-3-[(5-chloro-2-hydroxy-3-sulfinatooxyphenyl)methyl]-2-hydroxyphenyl] sulfite
CID 57153135
CID 6328183
CID 6328183
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
3,4,5-trihydroxybenzenesulfonic acid
CID 15787789
4,6-dihydroxynaphthalene-2-sulfonate
CID 19096570
disodium;3,4-dihydroxybenzene-5-ide-1-sulfonate
CID 59657177
3-[phenyl-(3-sulfinatooxyphenyl)phosphanyl]benzenesulfonate
CID 22897883
lithium (2,5-diaminophenyl) sulfite
CID 175298069
7-amino-4-hydroxynaphthalene-2-sulfonate
CID 22096616
silver 4-hydroxy-3-methylbenzenesulfonate
CID 174992481

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-5-sulfinatooxybenzenesulfonate?
The IUPAC name of 3,4-dihydroxy-5-sulfinatooxybenzenesulfonate (CID 20650842) is 3,4-dihydroxy-5-sulfinatooxybenzenesulfonate.
What is the SMILES notation for 3,4-dihydroxy-5-sulfinatooxybenzenesulfonate?
The canonical SMILES for 3,4-dihydroxy-5-sulfinatooxybenzenesulfonate is O=S([O-])Oc1cc(S(=O)(=O)[O-])cc(O)c1O.
What is the InChIKey of 3,4-dihydroxy-5-sulfinatooxybenzenesulfonate?
The InChIKey is DHMQYQZSISKVJS-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H6O8S2/c7-4-1-3(16(11,12)13)2-5(6(4)8)14-15(9)10/h1-2,7-8H,(H,9,10)(H,11,12,13)/p-2.
What are the key properties of 3,4-dihydroxy-5-sulfinatooxybenzenesulfonate?
3,4-dihydroxy-5-sulfinatooxybenzenesulfonate has a molecular weight of 268.22 g/mol, XLogP of -0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-5-sulfinatooxybenzenesulfonate is sourced from PubChem (CID 20650842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).