[4-(2,6-dihydroxy-4-sulfonatooxyphenyl)-3,5-dihydroxyphenyl] sulfate

C12H8O12S2-2 — CID 23427210

IUPAC[4-(2,6-dihydroxy-4-sulfonatooxyphenyl)-3,5-dihydroxyphenyl] sulfate
SMILESO=S(=O)([O-])Oc1cc(O)c(-c2c(O)cc(OS(=O)(=O)[O-])cc2O)c(O)c1
InChIInChI=1S/C12H10O12S2/c13-7-1-5(23-25(17,18)19)2-8(14)11(7)12-9(15)3-6(4-10(12)16)24-26(20,21)22/h1-4,13-16H,(H,17,18,19)(H,20,21,22)/p-2
InChIKeyCRNIUCRWTDVJJB-UHFFFAOYSA-L
MW408.32 g/mol
LogP-0.15
Rot. Bonds5

About [4-(2,6-dihydroxy-4-sulfonatooxyphenyl)-3,5-dihydroxyphenyl] sulfate

[4-(2,6-dihydroxy-4-sulfonatooxyphenyl)-3,5-dihydroxyphenyl] sulfate (PubChem CID 23427210) has the molecular formula C12H8O12S2-2 and a molecular weight of 408.32 g/mol. Its IUPAC name is [4-(2,6-dihydroxy-4-sulfonatooxyphenyl)-3,5-dihydroxyphenyl] sulfate.

Molecular Properties

Compound Name[4-(2,6-dihydroxy-4-sulfonatooxyphenyl)-3,5-dihydroxyphenyl] sulfate
PubChem CID23427210
Molecular FormulaC12H8O12S2-2
Molecular Weight408.32 g/mol
Exact Mass407.95
IUPAC Name[4-(2,6-dihydroxy-4-sulfonatooxyphenyl)-3,5-dihydroxyphenyl] sulfate
SMILESO=S(=O)([O-])Oc1cc(O)c(-c2c(O)cc(OS(=O)(=O)[O-])cc2O)c(O)c1
InChIInChI=1S/C12H10O12S2/c13-7-1-5(23-25(17,18)19)2-8(14)11(7)12-9(15)3-6(4-10(12)16)24-26(20,21)22/h1-4,13-16H,(H,17,18,19)(H,20,21,22)/p-2
InChIKeyCRNIUCRWTDVJJB-UHFFFAOYSA-L
XLogP-0.15
TPSA213.78 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.32
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2,6-dihydroxy-4-sulfonatooxyphenyl)-3,5-dihydroxyphenyl] sulfate?
The IUPAC name of [4-(2,6-dihydroxy-4-sulfonatooxyphenyl)-3,5-dihydroxyphenyl] sulfate (CID 23427210) is [4-(2,6-dihydroxy-4-sulfonatooxyphenyl)-3,5-dihydroxyphenyl] sulfate.
What is the SMILES notation for [4-(2,6-dihydroxy-4-sulfonatooxyphenyl)-3,5-dihydroxyphenyl] sulfate?
The canonical SMILES for [4-(2,6-dihydroxy-4-sulfonatooxyphenyl)-3,5-dihydroxyphenyl] sulfate is O=S(=O)([O-])Oc1cc(O)c(-c2c(O)cc(OS(=O)(=O)[O-])cc2O)c(O)c1.
What is the InChIKey of [4-(2,6-dihydroxy-4-sulfonatooxyphenyl)-3,5-dihydroxyphenyl] sulfate?
The InChIKey is CRNIUCRWTDVJJB-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H10O12S2/c13-7-1-5(23-25(17,18)19)2-8(14)11(7)12-9(15)3-6(4-10(12)16)24-26(20,21)22/h1-4,13-16H,(H,17,18,19)(H,20,21,22)/p-2.
What are the key properties of [4-(2,6-dihydroxy-4-sulfonatooxyphenyl)-3,5-dihydroxyphenyl] sulfate?
[4-(2,6-dihydroxy-4-sulfonatooxyphenyl)-3,5-dihydroxyphenyl] sulfate has a molecular weight of 408.32 g/mol, XLogP of -0.15, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-dihydroxy-4-sulfonatooxyphenyl)-3,5-dihydroxyphenyl] sulfate is sourced from PubChem (CID 23427210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).