(2,3-dihydroxyphenyl) hydrogen sulfate

C6H6O6S — CID 54110629

IUPAC(2,3-dihydroxyphenyl) hydrogen sulfate
SMILESO=S(=O)(O)Oc1cccc(O)c1O
InChIInChI=1S/C6H6O6S/c7-4-2-1-3-5(6(4)8)12-13(9,10)11/h1-3,7-8H,(H,9,10,11)
InChIKeyNGVLEQPKHLWZLN-UHFFFAOYSA-N
MW206.17 g/mol
LogP0.28
Rot. Bonds2

About (2,3-dihydroxyphenyl) hydrogen sulfate

(2,3-dihydroxyphenyl) hydrogen sulfate (PubChem CID 54110629) has the molecular formula C6H6O6S and a molecular weight of 206.17 g/mol. Its IUPAC name is (2,3-dihydroxyphenyl) hydrogen sulfate.

Molecular Properties

Compound Name(2,3-dihydroxyphenyl) hydrogen sulfate
PubChem CID54110629
Molecular FormulaC6H6O6S
Molecular Weight206.17 g/mol
Exact Mass205.99
IUPAC Name(2,3-dihydroxyphenyl) hydrogen sulfate
SMILESO=S(=O)(O)Oc1cccc(O)c1O
InChIInChI=1S/C6H6O6S/c7-4-2-1-3-5(6(4)8)12-13(9,10)11/h1-3,7-8H,(H,9,10,11)
InChIKeyNGVLEQPKHLWZLN-UHFFFAOYSA-N
XLogP0.28
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Catechol
CID 289
Pyrogallol
CID 1057
Resorcinol
CID 5054
Phloroglucinol
CID 359
1,2,4-Benzenetriol
CID 10787
1,3,5-Benzenetriol, hydrate (1:2)
CID 53233771
1,2,3,5-Tetrahydroxybenzene
CID 12
1,2,3-Benzenetriol, potassium salt (1:?)
CID 23688909
Phloroglucinol dihydrate
CID 80196
1,2,4,5-Benzenetetrol
CID 69464
Pyrocatechol sulfate
CID 3083879
1,2,3,4-Benzenetetrol
CID 588355

Frequently Asked Questions

What is the IUPAC name of (2,3-dihydroxyphenyl) hydrogen sulfate?
The IUPAC name of (2,3-dihydroxyphenyl) hydrogen sulfate (CID 54110629) is (2,3-dihydroxyphenyl) hydrogen sulfate.
What is the SMILES notation for (2,3-dihydroxyphenyl) hydrogen sulfate?
The canonical SMILES for (2,3-dihydroxyphenyl) hydrogen sulfate is O=S(=O)(O)Oc1cccc(O)c1O.
What is the InChIKey of (2,3-dihydroxyphenyl) hydrogen sulfate?
The InChIKey is NGVLEQPKHLWZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O6S/c7-4-2-1-3-5(6(4)8)12-13(9,10)11/h1-3,7-8H,(H,9,10,11).
What are the key properties of (2,3-dihydroxyphenyl) hydrogen sulfate?
(2,3-dihydroxyphenyl) hydrogen sulfate has a molecular weight of 206.17 g/mol, XLogP of 0.28, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydroxyphenyl) hydrogen sulfate is sourced from PubChem (CID 54110629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).