3,6-dichloro-4,5-dihydroxynaphthalene-2,7-disulfonic acid

C10H6Cl2O8S2 — CID 3791964

IUPAC3,6-dichloro-4,5-dihydroxynaphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(Cl)c(O)c2c(O)c1Cl
InChIInChI=1S/C10H6Cl2O8S2/c11-7-4(21(15,16)17)1-3-2-5(22(18,19)20)8(12)10(14)6(3)9(7)13/h1-2,13-14H,(H,15,16,17)(H,18,19,20)
InChIKeyMUVMOZAAOKBDPR-UHFFFAOYSA-N
MW389.19 g/mol
LogP2.05
Rot. Bonds2

About 3,6-dichloro-4,5-dihydroxynaphthalene-2,7-disulfonic acid

3,6-dichloro-4,5-dihydroxynaphthalene-2,7-disulfonic acid (PubChem CID 3791964) has the molecular formula C10H6Cl2O8S2 and a molecular weight of 389.19 g/mol. Its IUPAC name is 3,6-dichloro-4,5-dihydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name3,6-dichloro-4,5-dihydroxynaphthalene-2,7-disulfonic acid
PubChem CID3791964
Molecular FormulaC10H6Cl2O8S2
Molecular Weight389.19 g/mol
Exact Mass387.89
IUPAC Name3,6-dichloro-4,5-dihydroxynaphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(Cl)c(O)c2c(O)c1Cl
InChIInChI=1S/C10H6Cl2O8S2/c11-7-4(21(15,16)17)1-3-2-5(22(18,19)20)8(12)10(14)6(3)9(7)13/h1-2,13-14H,(H,15,16,17)(H,18,19,20)
InChIKeyMUVMOZAAOKBDPR-UHFFFAOYSA-N
XLogP2.05
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.19
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,6-dichloro-4,5-dihydroxynaphthalene-2,7-disulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-2,5-dichloro-4-hydroxybenzenesulfonic acid
CID 141308548
3,4,6-triamino-5-hydroxynaphthalene-2,7-disulfonic acid
CID 71374363
CID 173322328
CID 173322328
potassium;6,7-dihydroxynaphthalene-2,3-disulfonic acid;hydride
CID 173070046
disodium;2-chloro-4,5-dihydroxybenzene-1,3-disulfonic acid;hydride
CID 173021819
3-amino-6-chloro-4-hydroxynaphthalene-2,7-disulfonic acid
CID 143063605
3,5-Dichloro-2-hydroxybenzenesulfonic acid disodium salt
CID 87271498
4-amino-5-hydroxy-3,6,7-trimethylnaphthalene-2-sulfonic acid
CID 22942497
1,4,6,9-tetrachlorothianthrene-2,8-disulfonic acid
CID 19906756
2,4-dihydroxybenzene-1,3,5-trisulfonic acid
CID 14197006
1,8-dihydroxynaphthalene-2,3-disulfonic acid
CID 22118049
3-[(4-bromo-2-sulfophenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136806516

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-4,5-dihydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of 3,6-dichloro-4,5-dihydroxynaphthalene-2,7-disulfonic acid (CID 3791964) is 3,6-dichloro-4,5-dihydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 3,6-dichloro-4,5-dihydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for 3,6-dichloro-4,5-dihydroxynaphthalene-2,7-disulfonic acid is O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(Cl)c(O)c2c(O)c1Cl.
What is the InChIKey of 3,6-dichloro-4,5-dihydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is MUVMOZAAOKBDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2O8S2/c11-7-4(21(15,16)17)1-3-2-5(22(18,19)20)8(12)10(14)6(3)9(7)13/h1-2,13-14H,(H,15,16,17)(H,18,19,20).
What are the key properties of 3,6-dichloro-4,5-dihydroxynaphthalene-2,7-disulfonic acid?
3,6-dichloro-4,5-dihydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 389.19 g/mol, XLogP of 2.05, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-4,5-dihydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 3791964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).