3,4-dihydroxy-5,6-disulfophthalic acid

C8H6O12S2 — CID 139792837

IUPAC3,4-dihydroxy-5,6-disulfophthalic acid
SMILESO=C(O)c1c(O)c(O)c(S(=O)(=O)O)c(S(=O)(=O)O)c1C(=O)O
InChIInChI=1S/C8H6O12S2/c9-3-1(7(11)12)2(8(13)14)5(21(15,16)17)6(4(3)10)22(18,19)20/h9-10H,(H,11,12)(H,13,14)(H,15,16,17)(H,18,19,20)
InChIKeyLFQZOZOLNNFYSR-UHFFFAOYSA-N
MW358.26 g/mol
LogP-1.01
Rot. Bonds4

About 3,4-dihydroxy-5,6-disulfophthalic acid

3,4-dihydroxy-5,6-disulfophthalic acid (PubChem CID 139792837) has the molecular formula C8H6O12S2 and a molecular weight of 358.26 g/mol. Its IUPAC name is 3,4-dihydroxy-5,6-disulfophthalic acid.

Molecular Properties

Compound Name3,4-dihydroxy-5,6-disulfophthalic acid
PubChem CID139792837
Molecular FormulaC8H6O12S2
Molecular Weight358.26 g/mol
Exact Mass357.93
IUPAC Name3,4-dihydroxy-5,6-disulfophthalic acid
SMILESO=C(O)c1c(O)c(O)c(S(=O)(=O)O)c(S(=O)(=O)O)c1C(=O)O
InChIInChI=1S/C8H6O12S2/c9-3-1(7(11)12)2(8(13)14)5(21(15,16)17)6(4(3)10)22(18,19)20/h9-10H,(H,11,12)(H,13,14)(H,15,16,17)(H,18,19,20)
InChIKeyLFQZOZOLNNFYSR-UHFFFAOYSA-N
XLogP-1.01
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.26
LogP ≤ 5-1.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

2,4,5,6-tetrahydroxybenzene-1,3-disulfonic acid
CID 118268529
2-benzoyl-3,4,5,6-tetrahydroxybenzenesulfonic acid
CID 22357386
7,8-dihydroxy-4-sulfonaphthalene-1,2,3-tricarboxylic acid
CID 139792832
3,4-dihydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid
CID 141403175
3,5-diethyl-2-sulfoterephthalic acid
CID 172683031
3-benzoyl-4-hydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid
CID 154002807
4-tert-butyl-2,3,6-trihydroxybenzenesulfonic acid
CID 130286396
2,4-dihydroxybenzene-1,3,5-trisulfonic acid
CID 14197006
3,5-diamino-2,6-dihydroxybenzenesulfonic acid
CID 141402646
CID 173394881
CID 173394881
3,6-dihydroxybenzene-1,2-disulfonic acid
CID 14848534
2-hydroxy-4-propyl-3-sulfobenzoic acid
CID 151933574

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-5,6-disulfophthalic acid?
The IUPAC name of 3,4-dihydroxy-5,6-disulfophthalic acid (CID 139792837) is 3,4-dihydroxy-5,6-disulfophthalic acid.
What is the SMILES notation for 3,4-dihydroxy-5,6-disulfophthalic acid?
The canonical SMILES for 3,4-dihydroxy-5,6-disulfophthalic acid is O=C(O)c1c(O)c(O)c(S(=O)(=O)O)c(S(=O)(=O)O)c1C(=O)O.
What is the InChIKey of 3,4-dihydroxy-5,6-disulfophthalic acid?
The InChIKey is LFQZOZOLNNFYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O12S2/c9-3-1(7(11)12)2(8(13)14)5(21(15,16)17)6(4(3)10)22(18,19)20/h9-10H,(H,11,12)(H,13,14)(H,15,16,17)(H,18,19,20).
What are the key properties of 3,4-dihydroxy-5,6-disulfophthalic acid?
3,4-dihydroxy-5,6-disulfophthalic acid has a molecular weight of 358.26 g/mol, XLogP of -1.01, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-5,6-disulfophthalic acid is sourced from PubChem (CID 139792837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).