3,4-dihydroxy-2-sulfooxybenzoic acid

C7H6O8S — CID 22146453

IUPAC3,4-dihydroxy-2-sulfooxybenzoic acid
SMILESO=C(O)c1ccc(O)c(O)c1OS(=O)(=O)O
InChIInChI=1S/C7H6O8S/c8-4-2-1-3(7(10)11)6(5(4)9)15-16(12,13)14/h1-2,8-9H,(H,10,11)(H,12,13,14)
InChIKeyVXIVKVNSFJYWMF-UHFFFAOYSA-N
MW250.18 g/mol
LogP-0.02
Rot. Bonds3

About 3,4-dihydroxy-2-sulfooxybenzoic acid

3,4-dihydroxy-2-sulfooxybenzoic acid (PubChem CID 22146453) has the molecular formula C7H6O8S and a molecular weight of 250.18 g/mol. Its IUPAC name is 3,4-dihydroxy-2-sulfooxybenzoic acid.

Molecular Properties

Compound Name3,4-dihydroxy-2-sulfooxybenzoic acid
PubChem CID22146453
Molecular FormulaC7H6O8S
Molecular Weight250.18 g/mol
Exact Mass249.98
IUPAC Name3,4-dihydroxy-2-sulfooxybenzoic acid
SMILESO=C(O)c1ccc(O)c(O)c1OS(=O)(=O)O
InChIInChI=1S/C7H6O8S/c8-4-2-1-3(7(10)11)6(5(4)9)15-16(12,13)14/h1-2,8-9H,(H,10,11)(H,12,13,14)
InChIKeyVXIVKVNSFJYWMF-UHFFFAOYSA-N
XLogP-0.02
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

3-ethyl-2-sulfooxybenzoic acid
CID 175259291
3,4-dihydroxy-2-methylbenzoic acid
CID 10442073
3,4-dihydroxyphthalic acid;nickel
CID 156700318
2,4-dihydroxy-3-methoxybenzoic acid
CID 3021603
2-ethenyl-3,4-dihydroxybenzoic acid
CID 176903031
2-hydroxy-3-methoxyterephthalic acid
CID 150906363
3-(3,5-dihydroxy-4-sulfooxyphenyl)propanoic acid
CID 131834389
2-sulfooxybenzoic acid;sulfuric acid
CID 68615389
4,5,8-trihydroxynaphthalene-1-carboxylic acid
CID 139775362
CID 67856266
CID 67856266
2,5-dihydroxynaphthalene-1,6-dicarboxylic acid
CID 53421925
5,8-dihydroxy-9,10-dioxoanthracene-1,4-dicarboxylic acid
CID 70007618

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-2-sulfooxybenzoic acid?
The IUPAC name of 3,4-dihydroxy-2-sulfooxybenzoic acid (CID 22146453) is 3,4-dihydroxy-2-sulfooxybenzoic acid.
What is the SMILES notation for 3,4-dihydroxy-2-sulfooxybenzoic acid?
The canonical SMILES for 3,4-dihydroxy-2-sulfooxybenzoic acid is O=C(O)c1ccc(O)c(O)c1OS(=O)(=O)O.
What is the InChIKey of 3,4-dihydroxy-2-sulfooxybenzoic acid?
The InChIKey is VXIVKVNSFJYWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O8S/c8-4-2-1-3(7(10)11)6(5(4)9)15-16(12,13)14/h1-2,8-9H,(H,10,11)(H,12,13,14).
What are the key properties of 3,4-dihydroxy-2-sulfooxybenzoic acid?
3,4-dihydroxy-2-sulfooxybenzoic acid has a molecular weight of 250.18 g/mol, XLogP of -0.02, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-2-sulfooxybenzoic acid is sourced from PubChem (CID 22146453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).