2,7-dihydroxynaphthalene-1,3,6-trisulfonic acid

C10H8O11S3 — CID 14931165

IUPAC2,7-dihydroxynaphthalene-1,3,6-trisulfonic acid
SMILESO=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(O)c(S(=O)(=O)O)c2cc1O
InChIInChI=1S/C10H8O11S3/c11-6-3-5-4(1-7(6)22(13,14)15)2-8(23(16,17)18)9(12)10(5)24(19,20)21/h1-3,11-12H,(H,13,14,15)(H,16,17,18)(H,19,20,21)
InChIKeySPNNHHOTLPMADJ-UHFFFAOYSA-N
MW400.36 g/mol
LogP-0.01
Rot. Bonds3

About 2,7-dihydroxynaphthalene-1,3,6-trisulfonic acid

2,7-dihydroxynaphthalene-1,3,6-trisulfonic acid (PubChem CID 14931165) has the molecular formula C10H8O11S3 and a molecular weight of 400.36 g/mol. Its IUPAC name is 2,7-dihydroxynaphthalene-1,3,6-trisulfonic acid.

Molecular Properties

Compound Name2,7-dihydroxynaphthalene-1,3,6-trisulfonic acid
PubChem CID14931165
Molecular FormulaC10H8O11S3
Molecular Weight400.36 g/mol
Exact Mass399.92
IUPAC Name2,7-dihydroxynaphthalene-1,3,6-trisulfonic acid
SMILESO=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(O)c(S(=O)(=O)O)c2cc1O
InChIInChI=1S/C10H8O11S3/c11-6-3-5-4(1-7(6)22(13,14)15)2-8(23(16,17)18)9(12)10(5)24(19,20)21/h1-3,11-12H,(H,13,14,15)(H,16,17,18)(H,19,20,21)
InChIKeySPNNHHOTLPMADJ-UHFFFAOYSA-N
XLogP-0.01
TPSA203.57 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 5-0.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxynaphthalene-1,3,6-trisulfonic acid;7-hydroxynaphthalene-1,3,6-trisulfonic acid
CID 88606233
2,4-dihydroxybenzene-1,3,5-trisulfonic acid
CID 14197006
CID 173398336
CID 173398336
1,8-dihydroxyanthracene-2,3-disulfonic acid
CID 54046550
potassium;2,5-dihydroxybenzene-1,4-disulfonic acid;hydride
CID 173216903
1,8-dihydroxynaphthalene-2,3-disulfonic acid
CID 22118049
CID 173394881
CID 173394881
7-hydroxynaphthalene-1,2-disulfonic acid
CID 101310160
3-hydroxy-5,7-bis(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 58969629
3-[(2,7-dihydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid
CID 135794658
potassium;6,7-dihydroxynaphthalene-2,3-disulfonic acid;hydride
CID 173070046
trisodium;4,5-dihydroxybenzene-1,2,3-trisulfonic acid;hydride
CID 173394878

Frequently Asked Questions

What is the IUPAC name of 2,7-dihydroxynaphthalene-1,3,6-trisulfonic acid?
The IUPAC name of 2,7-dihydroxynaphthalene-1,3,6-trisulfonic acid (CID 14931165) is 2,7-dihydroxynaphthalene-1,3,6-trisulfonic acid.
What is the SMILES notation for 2,7-dihydroxynaphthalene-1,3,6-trisulfonic acid?
The canonical SMILES for 2,7-dihydroxynaphthalene-1,3,6-trisulfonic acid is O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(O)c(S(=O)(=O)O)c2cc1O.
What is the InChIKey of 2,7-dihydroxynaphthalene-1,3,6-trisulfonic acid?
The InChIKey is SPNNHHOTLPMADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O11S3/c11-6-3-5-4(1-7(6)22(13,14)15)2-8(23(16,17)18)9(12)10(5)24(19,20)21/h1-3,11-12H,(H,13,14,15)(H,16,17,18)(H,19,20,21).
What are the key properties of 2,7-dihydroxynaphthalene-1,3,6-trisulfonic acid?
2,7-dihydroxynaphthalene-1,3,6-trisulfonic acid has a molecular weight of 400.36 g/mol, XLogP of -0.01, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dihydroxynaphthalene-1,3,6-trisulfonic acid is sourced from PubChem (CID 14931165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).