3-hydroxy-5,7-disulfonaphthalene-2-carboxylic acid

C11H8O9S2 — CID 23422563

IUPAC3-hydroxy-5,7-disulfonaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2cc1O
InChIInChI=1S/C11H8O9S2/c12-9-4-7-5(2-8(9)11(13)14)1-6(21(15,16)17)3-10(7)22(18,19)20/h1-4,12H,(H,13,14)(H,15,16,17)(H,18,19,20)
InChIKeySKMUYYVJCDNFGM-UHFFFAOYSA-N
MW348.31 g/mol
LogP0.74
Rot. Bonds3

About 3-hydroxy-5,7-disulfonaphthalene-2-carboxylic acid

3-hydroxy-5,7-disulfonaphthalene-2-carboxylic acid (PubChem CID 23422563) has the molecular formula C11H8O9S2 and a molecular weight of 348.31 g/mol. Its IUPAC name is 3-hydroxy-5,7-disulfonaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-5,7-disulfonaphthalene-2-carboxylic acid
PubChem CID23422563
Molecular FormulaC11H8O9S2
Molecular Weight348.31 g/mol
Exact Mass347.96
IUPAC Name3-hydroxy-5,7-disulfonaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2cc1O
InChIInChI=1S/C11H8O9S2/c12-9-4-7-5(2-8(9)11(13)14)1-6(21(15,16)17)3-10(7)22(18,19)20/h1-4,12H,(H,13,14)(H,15,16,17)(H,18,19,20)
InChIKeySKMUYYVJCDNFGM-UHFFFAOYSA-N
XLogP0.74
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-amino-6-hydroxynaphthalene-1,3-disulfonic acid
CID 22616894
2-hydroxy-3,5-disulfobenzoic acid
CID 23422677
2-hydroxynaphthalene-1,3,6-trisulfonic acid;7-hydroxynaphthalene-1,3,6-trisulfonic acid
CID 88606233
4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid
CID 136855518
7-aminonaphthalene-1,3-disulfonic acid;tetrahydrate
CID 76962518
CID 87126465
CID 87126465
5-hydroxynaphthalene-1,3-disulfonic acid
CID 19366258
6-methyl-7-(methylamino)naphthalene-1,3-disulfonic acid
CID 18343814
6-(5,7-disulfonaphthalen-2-yl)oxynaphthalene-1,3-disulfonic acid
CID 166611301
3-chloro-5-hydroxynaphthalene-2,7-disulfonic acid
CID 86057490
4-carbamoyloxy-5-hydroxybenzene-1,3-disulfonic acid
CID 87517544
7-aminonaphthalene-1,3,5-trisulfonic acid;7-aminonaphthalene-1,3,6-trisulfonic acid
CID 88742909

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,7-disulfonaphthalene-2-carboxylic acid?
The IUPAC name of 3-hydroxy-5,7-disulfonaphthalene-2-carboxylic acid (CID 23422563) is 3-hydroxy-5,7-disulfonaphthalene-2-carboxylic acid.
What is the SMILES notation for 3-hydroxy-5,7-disulfonaphthalene-2-carboxylic acid?
The canonical SMILES for 3-hydroxy-5,7-disulfonaphthalene-2-carboxylic acid is O=C(O)c1cc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2cc1O.
What is the InChIKey of 3-hydroxy-5,7-disulfonaphthalene-2-carboxylic acid?
The InChIKey is SKMUYYVJCDNFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O9S2/c12-9-4-7-5(2-8(9)11(13)14)1-6(21(15,16)17)3-10(7)22(18,19)20/h1-4,12H,(H,13,14)(H,15,16,17)(H,18,19,20).
What are the key properties of 3-hydroxy-5,7-disulfonaphthalene-2-carboxylic acid?
3-hydroxy-5,7-disulfonaphthalene-2-carboxylic acid has a molecular weight of 348.31 g/mol, XLogP of 0.74, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,7-disulfonaphthalene-2-carboxylic acid is sourced from PubChem (CID 23422563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).