4,5,7-trihydroxynaphthalene-2-sulfonic acid

C10H8O6S — CID 82254474

IUPAC4,5,7-trihydroxynaphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1cc(O)c2c(O)cc(O)cc2c1
InChIInChI=1S/C10H8O6S/c11-6-1-5-2-7(17(14,15)16)4-9(13)10(5)8(12)3-6/h1-4,11-13H,(H,14,15,16)
InChIKeyMQZZGPXBTHRWQB-UHFFFAOYSA-N
MW256.23 g/mol
LogP1.20
Rot. Bonds1

About 4,5,7-trihydroxynaphthalene-2-sulfonic acid

4,5,7-trihydroxynaphthalene-2-sulfonic acid (PubChem CID 82254474) has the molecular formula C10H8O6S and a molecular weight of 256.23 g/mol. Its IUPAC name is 4,5,7-trihydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name4,5,7-trihydroxynaphthalene-2-sulfonic acid
PubChem CID82254474
Molecular FormulaC10H8O6S
Molecular Weight256.23 g/mol
Exact Mass256.00
IUPAC Name4,5,7-trihydroxynaphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1cc(O)c2c(O)cc(O)cc2c1
InChIInChI=1S/C10H8O6S/c11-6-1-5-2-7(17(14,15)16)4-9(13)10(5)8(12)3-6/h1-4,11-13H,(H,14,15,16)
InChIKeyMQZZGPXBTHRWQB-UHFFFAOYSA-N
XLogP1.20
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Chromotropic acid sodium salt
CID 88518702
disodium;4,5-dihydroxynaphthalene-2,7-disulfonic acid;hydride
CID 173012475
5-amino-4-hydroxy-7-sulfanylnaphthalene-2-sulfonic acid
CID 143211913
3,4,5-trihydroxybenzenesulfonic acid
CID 15787789
4-(ethylamino)-5-hydroxynaphthalene-2,7-disulfonic acid
CID 23320334
CID 87126465
CID 87126465
6-hydroxynaphthalene-2-sulfonic acid;nickel
CID 175470147
4,5-dihydroxy-7-(3-hydroxy-7-sulfonaphthalen-2-yl)oxysulfonylnaphthalene-2-sulfonic acid
CID 91605554
disodium;hydride;6-hydroxynaphthalene-2-sulfonic acid
CID 173012755
7-amino-4-hydroxy-5-(2-sulfopropan-2-yl)naphthalene-2-sulfonic acid
CID 56973887
4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 11048924
4-hydroxy-5-[(2-hydroxybenzoyl)amino]naphthalene-2,7-disulfonic acid
CID 102295742

Frequently Asked Questions

What is the IUPAC name of 4,5,7-trihydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 4,5,7-trihydroxynaphthalene-2-sulfonic acid (CID 82254474) is 4,5,7-trihydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 4,5,7-trihydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 4,5,7-trihydroxynaphthalene-2-sulfonic acid is O=S(=O)(O)c1cc(O)c2c(O)cc(O)cc2c1.
What is the InChIKey of 4,5,7-trihydroxynaphthalene-2-sulfonic acid?
The InChIKey is MQZZGPXBTHRWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O6S/c11-6-1-5-2-7(17(14,15)16)4-9(13)10(5)8(12)3-6/h1-4,11-13H,(H,14,15,16).
What are the key properties of 4,5,7-trihydroxynaphthalene-2-sulfonic acid?
4,5,7-trihydroxynaphthalene-2-sulfonic acid has a molecular weight of 256.23 g/mol, XLogP of 1.20, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7-trihydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 82254474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).