4-(2,3-dihydroxy-5-sulfophenyl)sulfonyloxy-5-hydroxybenzene-1,3-disulfonic acid

C12H10O15S4 — CID 91023682

IUPAC4-(2,3-dihydroxy-5-sulfophenyl)sulfonyloxy-5-hydroxybenzene-1,3-disulfonic acid
SMILESO=S(=O)(O)c1cc(O)c(OS(=O)(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c(S(=O)(=O)O)c1
InChIInChI=1S/C12H10O15S4/c13-7-1-5(28(16,17)18)3-9(11(7)15)31(25,26)27-12-8(14)2-6(29(19,20)21)4-10(12)30(22,23)24/h1-4,13-15H,(H,16,17,18)(H,19,20,21)(H,22,23,24)
InChIKeyPKSFBCYJVDRDGP-UHFFFAOYSA-N
MW522.47 g/mol
LogP-0.69
Rot. Bonds6

About 4-(2,3-dihydroxy-5-sulfophenyl)sulfonyloxy-5-hydroxybenzene-1,3-disulfonic acid

4-(2,3-dihydroxy-5-sulfophenyl)sulfonyloxy-5-hydroxybenzene-1,3-disulfonic acid (PubChem CID 91023682) has the molecular formula C12H10O15S4 and a molecular weight of 522.47 g/mol. Its IUPAC name is 4-(2,3-dihydroxy-5-sulfophenyl)sulfonyloxy-5-hydroxybenzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-(2,3-dihydroxy-5-sulfophenyl)sulfonyloxy-5-hydroxybenzene-1,3-disulfonic acid
PubChem CID91023682
Molecular FormulaC12H10O15S4
Molecular Weight522.47 g/mol
Exact Mass521.89
IUPAC Name4-(2,3-dihydroxy-5-sulfophenyl)sulfonyloxy-5-hydroxybenzene-1,3-disulfonic acid
SMILESO=S(=O)(O)c1cc(O)c(OS(=O)(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c(S(=O)(=O)O)c1
InChIInChI=1S/C12H10O15S4/c13-7-1-5(28(16,17)18)3-9(11(7)15)31(25,26)27-12-8(14)2-6(29(19,20)21)4-10(12)30(22,23)24/h1-4,13-15H,(H,16,17,18)(H,19,20,21)(H,22,23,24)
InChIKeyPKSFBCYJVDRDGP-UHFFFAOYSA-N
XLogP-0.69
TPSA267.17 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500522.47
LogP ≤ 5-0.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;4,5-dihydroxybenzene-1,3-disulfonic acid;hydride
CID 172995228
4-carbamoyloxy-5-hydroxybenzene-1,3-disulfonic acid
CID 87517544
3,4,5-trihydroxybenzenesulfonic acid
CID 15787789
5-hydroxynaphthalene-1,3-disulfonic acid
CID 19366258
1,4-dihydroxynaphthalene-2,7-disulfonic acid
CID 151440916
5-hydroxynaphthalene-1,7-disulfonic acid
CID 21259642
4-iodooxy-5-sulfamoylbenzene-1,3-disulfonic acid
CID 174333014
4,9-dihydroxyanthracene-2-sulfonic acid
CID 141399647
2-hydroxy-3,5-disulfobenzoic acid
CID 23422677
3-hydroxy-5,7-disulfonaphthalene-2-carboxylic acid
CID 23422563
1-hydroxy-4,7-disulfonaphthalene-2-carboxylic acid
CID 5250962
3,4-diamino-5-hydroxynaphthalene-1,7-disulfonic acid
CID 143119563

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxy-5-sulfophenyl)sulfonyloxy-5-hydroxybenzene-1,3-disulfonic acid?
The IUPAC name of 4-(2,3-dihydroxy-5-sulfophenyl)sulfonyloxy-5-hydroxybenzene-1,3-disulfonic acid (CID 91023682) is 4-(2,3-dihydroxy-5-sulfophenyl)sulfonyloxy-5-hydroxybenzene-1,3-disulfonic acid.
What is the SMILES notation for 4-(2,3-dihydroxy-5-sulfophenyl)sulfonyloxy-5-hydroxybenzene-1,3-disulfonic acid?
The canonical SMILES for 4-(2,3-dihydroxy-5-sulfophenyl)sulfonyloxy-5-hydroxybenzene-1,3-disulfonic acid is O=S(=O)(O)c1cc(O)c(OS(=O)(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c(S(=O)(=O)O)c1.
What is the InChIKey of 4-(2,3-dihydroxy-5-sulfophenyl)sulfonyloxy-5-hydroxybenzene-1,3-disulfonic acid?
The InChIKey is PKSFBCYJVDRDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O15S4/c13-7-1-5(28(16,17)18)3-9(11(7)15)31(25,26)27-12-8(14)2-6(29(19,20)21)4-10(12)30(22,23)24/h1-4,13-15H,(H,16,17,18)(H,19,20,21)(H,22,23,24).
What are the key properties of 4-(2,3-dihydroxy-5-sulfophenyl)sulfonyloxy-5-hydroxybenzene-1,3-disulfonic acid?
4-(2,3-dihydroxy-5-sulfophenyl)sulfonyloxy-5-hydroxybenzene-1,3-disulfonic acid has a molecular weight of 522.47 g/mol, XLogP of -0.69, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxy-5-sulfophenyl)sulfonyloxy-5-hydroxybenzene-1,3-disulfonic acid is sourced from PubChem (CID 91023682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).