2,3,4,5,6-pentahydroxybenzenesulfinate

C6H5O7S- — CID 59101885

IUPAC2,3,4,5,6-pentahydroxybenzenesulfinate
SMILESO=S([O-])c1c(O)c(O)c(O)c(O)c1O
InChIInChI=1S/C6H6O7S/c7-1-2(8)4(10)6(14(12)13)5(11)3(1)9/h7-11H,(H,12,13)/p-1
InChIKeyWPKCDFHHYLYBDO-UHFFFAOYSA-M
MW221.17 g/mol
LogP-0.55
Rot. Bonds1

About 2,3,4,5,6-pentahydroxybenzenesulfinate

2,3,4,5,6-pentahydroxybenzenesulfinate (PubChem CID 59101885) has the molecular formula C6H5O7S- and a molecular weight of 221.17 g/mol. Its IUPAC name is 2,3,4,5,6-pentahydroxybenzenesulfinate.

Molecular Properties

Compound Name2,3,4,5,6-pentahydroxybenzenesulfinate
PubChem CID59101885
Molecular FormulaC6H5O7S-
Molecular Weight221.17 g/mol
Exact Mass220.98
IUPAC Name2,3,4,5,6-pentahydroxybenzenesulfinate
SMILESO=S([O-])c1c(O)c(O)c(O)c(O)c1O
InChIInChI=1S/C6H6O7S/c7-1-2(8)4(10)6(14(12)13)5(11)3(1)9/h7-11H,(H,12,13)/p-1
InChIKeyWPKCDFHHYLYBDO-UHFFFAOYSA-M
XLogP-0.55
TPSA141.28 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.17
LogP ≤ 5-0.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,5,6-pentahydroxybenzenesulfinic acid
CID 59101886
3-amino-1,4-dihydroxynaphthalene-2-sulfinate
CID 148794117
hydrogen sulfite;phosphane
CID 173071517
cerium(3+);hydrogen sulfite
CID 22269524
hydrogen sulfite;scandium
CID 174863397
hydrogen sulfite;tantalum
CID 175264053
hydrogen sulfite;λ2-plumbane
CID 174301264
3-amino-2,4-dihydroxynaphthalene-1-sulfinate
CID 171396608
sodium 2,3,4,5,6-pentafluorobenzenesulfinate
CID 50998771
sodium 2,3,4,5,6-pentamethylbenzenesulfinate
CID 114287113
pentasodium;6-sulfanylbenzene-1,2,3,4,5-pentasulfinate
CID 161072480
dimagnesium;hydrogen sulfite;sulfite
CID 158769283

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentahydroxybenzenesulfinate?
The IUPAC name of 2,3,4,5,6-pentahydroxybenzenesulfinate (CID 59101885) is 2,3,4,5,6-pentahydroxybenzenesulfinate.
What is the SMILES notation for 2,3,4,5,6-pentahydroxybenzenesulfinate?
The canonical SMILES for 2,3,4,5,6-pentahydroxybenzenesulfinate is O=S([O-])c1c(O)c(O)c(O)c(O)c1O.
What is the InChIKey of 2,3,4,5,6-pentahydroxybenzenesulfinate?
The InChIKey is WPKCDFHHYLYBDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O7S/c7-1-2(8)4(10)6(14(12)13)5(11)3(1)9/h7-11H,(H,12,13)/p-1.
What are the key properties of 2,3,4,5,6-pentahydroxybenzenesulfinate?
2,3,4,5,6-pentahydroxybenzenesulfinate has a molecular weight of 221.17 g/mol, XLogP of -0.55, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentahydroxybenzenesulfinate is sourced from PubChem (CID 59101885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).