naphthalene-1,3,6-trisulfonic acid

C10H8O9S3 — CID 4438

IUPACnaphthalene-1,3,6-trisulfonic acid
SMILESO=S(=O)(O)c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1
InChIInChI=1S/C10H8O9S3/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)
InChIKeyZPBSAMLXSQCSOX-UHFFFAOYSA-N
MW368.37 g/mol
LogP0.58
Rot. Bonds3

About naphthalene-1,3,6-trisulfonic acid

naphthalene-1,3,6-trisulfonic acid (PubChem CID 4438) has the molecular formula C10H8O9S3 and a molecular weight of 368.37 g/mol. Its IUPAC name is naphthalene-1,3,6-trisulfonic acid.

Molecular Properties

Compound Namenaphthalene-1,3,6-trisulfonic acid
PubChem CID4438
Molecular FormulaC10H8O9S3
Molecular Weight368.37 g/mol
Exact Mass367.93
IUPAC Namenaphthalene-1,3,6-trisulfonic acid
SMILESO=S(=O)(O)c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1
InChIInChI=1S/C10H8O9S3/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)
InChIKeyZPBSAMLXSQCSOX-UHFFFAOYSA-N
XLogP0.58
TPSA163.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of naphthalene-1,3,6-trisulfonic acid?
The IUPAC name of naphthalene-1,3,6-trisulfonic acid (CID 4438) is naphthalene-1,3,6-trisulfonic acid.
What is the SMILES notation for naphthalene-1,3,6-trisulfonic acid?
The canonical SMILES for naphthalene-1,3,6-trisulfonic acid is O=S(=O)(O)c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1.
What is the InChIKey of naphthalene-1,3,6-trisulfonic acid?
The InChIKey is ZPBSAMLXSQCSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O9S3/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19).
What are the key properties of naphthalene-1,3,6-trisulfonic acid?
naphthalene-1,3,6-trisulfonic acid has a molecular weight of 368.37 g/mol, XLogP of 0.58, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene-1,3,6-trisulfonic acid is sourced from PubChem (CID 4438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).