3-[(2,5-dihydroxy-3-sulfophenyl)-methoxymethyl]-2,5-dihydroxybenzenesulfonic acid

C14H14O11S2 — CID 175330857

IUPAC3-[(2,5-dihydroxy-3-sulfophenyl)-methoxymethyl]-2,5-dihydroxybenzenesulfonic acid
SMILESCOC(c1cc(O)cc(S(=O)(=O)O)c1O)c1cc(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C14H14O11S2/c1-25-14(8-2-6(15)4-10(12(8)17)26(19,20)21)9-3-7(16)5-11(13(9)18)27(22,23)24/h2-5,14-18H,1H3,(H,19,20,21)(H,22,23,24)
InChIKeyFVAYPVRGUNXIBX-UHFFFAOYSA-N
MW422.39 g/mol
LogP0.74
Rot. Bonds5

About 3-[(2,5-dihydroxy-3-sulfophenyl)-methoxymethyl]-2,5-dihydroxybenzenesulfonic acid

3-[(2,5-dihydroxy-3-sulfophenyl)-methoxymethyl]-2,5-dihydroxybenzenesulfonic acid (PubChem CID 175330857) has the molecular formula C14H14O11S2 and a molecular weight of 422.39 g/mol. Its IUPAC name is 3-[(2,5-dihydroxy-3-sulfophenyl)-methoxymethyl]-2,5-dihydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-[(2,5-dihydroxy-3-sulfophenyl)-methoxymethyl]-2,5-dihydroxybenzenesulfonic acid
PubChem CID175330857
Molecular FormulaC14H14O11S2
Molecular Weight422.39 g/mol
Exact Mass422.00
IUPAC Name3-[(2,5-dihydroxy-3-sulfophenyl)-methoxymethyl]-2,5-dihydroxybenzenesulfonic acid
SMILESCOC(c1cc(O)cc(S(=O)(=O)O)c1O)c1cc(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C14H14O11S2/c1-25-14(8-2-6(15)4-10(12(8)17)26(19,20)21)9-3-7(16)5-11(13(9)18)27(22,23)24/h2-5,14-18H,1H3,(H,19,20,21)(H,22,23,24)
InChIKeyFVAYPVRGUNXIBX-UHFFFAOYSA-N
XLogP0.74
TPSA198.89 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.39
LogP ≤ 50.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dihydroxy-3-sulfophenyl)-methoxymethyl]-2,5-dihydroxybenzenesulfonic acid?
The IUPAC name of 3-[(2,5-dihydroxy-3-sulfophenyl)-methoxymethyl]-2,5-dihydroxybenzenesulfonic acid (CID 175330857) is 3-[(2,5-dihydroxy-3-sulfophenyl)-methoxymethyl]-2,5-dihydroxybenzenesulfonic acid.
What is the SMILES notation for 3-[(2,5-dihydroxy-3-sulfophenyl)-methoxymethyl]-2,5-dihydroxybenzenesulfonic acid?
The canonical SMILES for 3-[(2,5-dihydroxy-3-sulfophenyl)-methoxymethyl]-2,5-dihydroxybenzenesulfonic acid is COC(c1cc(O)cc(S(=O)(=O)O)c1O)c1cc(O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 3-[(2,5-dihydroxy-3-sulfophenyl)-methoxymethyl]-2,5-dihydroxybenzenesulfonic acid?
The InChIKey is FVAYPVRGUNXIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O11S2/c1-25-14(8-2-6(15)4-10(12(8)17)26(19,20)21)9-3-7(16)5-11(13(9)18)27(22,23)24/h2-5,14-18H,1H3,(H,19,20,21)(H,22,23,24).
What are the key properties of 3-[(2,5-dihydroxy-3-sulfophenyl)-methoxymethyl]-2,5-dihydroxybenzenesulfonic acid?
3-[(2,5-dihydroxy-3-sulfophenyl)-methoxymethyl]-2,5-dihydroxybenzenesulfonic acid has a molecular weight of 422.39 g/mol, XLogP of 0.74, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dihydroxy-3-sulfophenyl)-methoxymethyl]-2,5-dihydroxybenzenesulfonic acid is sourced from PubChem (CID 175330857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).