2-hydroxynaphthalene-1,3,6-trisulfonic acid;7-hydroxynaphthalene-1,3,6-trisulfonic acid

C20H16O20S6 — CID 88606233

IUPAC2-hydroxynaphthalene-1,3,6-trisulfonic acid;7-hydroxynaphthalene-1,3,6-trisulfonic acid
SMILESO=S(=O)(O)c1cc(S(=O)(=O)O)c2cc(O)c(S(=O)(=O)O)cc2c1.O=S(=O)(O)c1ccc2c(S(=O)(=O)O)c(O)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/2C10H8O10S3/c11-8-4-7-5(2-10(8)23(18,19)20)1-6(21(12,13)14)3-9(7)22(15,16)17;11-9-8(22(15,16)17)4-5-3-6(21(12,13)14)1-2-7(5)10(9)23(18,19)20/h2*1-4,11H,(H,12,13,14)(H,15,16,17)(H,18,19,20)
InChIKeyKRGDNYHYXSTZJO-UHFFFAOYSA-N
MW768.73 g/mol
LogP0.57
Rot. Bonds6

About 2-hydroxynaphthalene-1,3,6-trisulfonic acid;7-hydroxynaphthalene-1,3,6-trisulfonic acid

2-hydroxynaphthalene-1,3,6-trisulfonic acid;7-hydroxynaphthalene-1,3,6-trisulfonic acid (PubChem CID 88606233) has the molecular formula C20H16O20S6 and a molecular weight of 768.73 g/mol. Its IUPAC name is 2-hydroxynaphthalene-1,3,6-trisulfonic acid;7-hydroxynaphthalene-1,3,6-trisulfonic acid.

Molecular Properties

Compound Name2-hydroxynaphthalene-1,3,6-trisulfonic acid;7-hydroxynaphthalene-1,3,6-trisulfonic acid
PubChem CID88606233
Molecular FormulaC20H16O20S6
Molecular Weight768.73 g/mol
Exact Mass767.86
IUPAC Name2-hydroxynaphthalene-1,3,6-trisulfonic acid;7-hydroxynaphthalene-1,3,6-trisulfonic acid
SMILESO=S(=O)(O)c1cc(S(=O)(=O)O)c2cc(O)c(S(=O)(=O)O)cc2c1.O=S(=O)(O)c1ccc2c(S(=O)(=O)O)c(O)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/2C10H8O10S3/c11-8-4-7-5(2-10(8)23(18,19)20)1-6(21(12,13)14)3-9(7)22(15,16)17;11-9-8(22(15,16)17)4-5-3-6(21(12,13)14)1-2-7(5)10(9)23(18,19)20/h2*1-4,11H,(H,12,13,14)(H,15,16,17)(H,18,19,20)
InChIKeyKRGDNYHYXSTZJO-UHFFFAOYSA-N
XLogP0.57
TPSA366.68 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.73
LogP ≤ 50.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

2,7-dihydroxynaphthalene-1,3,6-trisulfonic acid
CID 14931165
4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136866266
CID 87126465
CID 87126465
4-amino-3-hydroxynaphthalene-2,7-disulfonic acid
CID 16177
3-hydroxy-4-methylnaphthalene-2,7-disulfonic acid
CID 20736921
1,3-dihydroxynaphthalene-2,6-disulfonic acid
CID 6365319
3-hydroxy-5,7-disulfonaphthalene-2-carboxylic acid
CID 23422563
3-hydroxy-4-nitrosonaphthalene-2,7-disulfonic acid;hydrate
CID 155168760
disodium;hydride;3-hydroxynaphthalene-2,6-disulfonic acid
CID 174552930
3-hydroxy-4-(4-sulfonaphthalen-1-yl)naphthalene-2,7-disulfonic acid
CID 101038926
7-amino-6-hydroxynaphthalene-1,3-disulfonic acid
CID 22616894
2-NITROSO-1-NAPHTHOL-3,6-DISULFONIC ACID, DISODIUM SALT
CID 126959684

Frequently Asked Questions

What is the IUPAC name of 2-hydroxynaphthalene-1,3,6-trisulfonic acid;7-hydroxynaphthalene-1,3,6-trisulfonic acid?
The IUPAC name of 2-hydroxynaphthalene-1,3,6-trisulfonic acid;7-hydroxynaphthalene-1,3,6-trisulfonic acid (CID 88606233) is 2-hydroxynaphthalene-1,3,6-trisulfonic acid;7-hydroxynaphthalene-1,3,6-trisulfonic acid.
What is the SMILES notation for 2-hydroxynaphthalene-1,3,6-trisulfonic acid;7-hydroxynaphthalene-1,3,6-trisulfonic acid?
The canonical SMILES for 2-hydroxynaphthalene-1,3,6-trisulfonic acid;7-hydroxynaphthalene-1,3,6-trisulfonic acid is O=S(=O)(O)c1cc(S(=O)(=O)O)c2cc(O)c(S(=O)(=O)O)cc2c1.O=S(=O)(O)c1ccc2c(S(=O)(=O)O)c(O)c(S(=O)(=O)O)cc2c1.
What is the InChIKey of 2-hydroxynaphthalene-1,3,6-trisulfonic acid;7-hydroxynaphthalene-1,3,6-trisulfonic acid?
The InChIKey is KRGDNYHYXSTZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H8O10S3/c11-8-4-7-5(2-10(8)23(18,19)20)1-6(21(12,13)14)3-9(7)22(15,16)17;11-9-8(22(15,16)17)4-5-3-6(21(12,13)14)1-2-7(5)10(9)23(18,19)20/h2*1-4,11H,(H,12,13,14)(H,15,16,17)(H,18,19,20).
What are the key properties of 2-hydroxynaphthalene-1,3,6-trisulfonic acid;7-hydroxynaphthalene-1,3,6-trisulfonic acid?
2-hydroxynaphthalene-1,3,6-trisulfonic acid;7-hydroxynaphthalene-1,3,6-trisulfonic acid has a molecular weight of 768.73 g/mol, XLogP of 0.57, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxynaphthalene-1,3,6-trisulfonic acid;7-hydroxynaphthalene-1,3,6-trisulfonic acid is sourced from PubChem (CID 88606233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).