2,4,6-tris(sulfanyl)benzenesulfonic acid

C6H6O3S4 — CID 151794602

IUPAC2,4,6-tris(sulfanyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1c(S)cc(S)cc1S
InChIInChI=1S/C6H6O3S4/c7-13(8,9)6-4(11)1-3(10)2-5(6)12/h1-2,10-12H,(H,7,8,9)
InChIKeyRXIGKLQFVMBGDR-UHFFFAOYSA-N
MW254.38 g/mol
LogP1.80
Rot. Bonds1

About 2,4,6-tris(sulfanyl)benzenesulfonic acid

2,4,6-tris(sulfanyl)benzenesulfonic acid (PubChem CID 151794602) has the molecular formula C6H6O3S4 and a molecular weight of 254.38 g/mol. Its IUPAC name is 2,4,6-tris(sulfanyl)benzenesulfonic acid.

Molecular Properties

Compound Name2,4,6-tris(sulfanyl)benzenesulfonic acid
PubChem CID151794602
Molecular FormulaC6H6O3S4
Molecular Weight254.38 g/mol
Exact Mass253.92
IUPAC Name2,4,6-tris(sulfanyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1c(S)cc(S)cc1S
InChIInChI=1S/C6H6O3S4/c7-13(8,9)6-4(11)1-3(10)2-5(6)12/h1-2,10-12H,(H,7,8,9)
InChIKeyRXIGKLQFVMBGDR-UHFFFAOYSA-N
XLogP1.80
TPSA54.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(sulfanyl)benzenesulfonic acid?
The IUPAC name of 2,4,6-tris(sulfanyl)benzenesulfonic acid (CID 151794602) is 2,4,6-tris(sulfanyl)benzenesulfonic acid.
What is the SMILES notation for 2,4,6-tris(sulfanyl)benzenesulfonic acid?
The canonical SMILES for 2,4,6-tris(sulfanyl)benzenesulfonic acid is O=S(=O)(O)c1c(S)cc(S)cc1S.
What is the InChIKey of 2,4,6-tris(sulfanyl)benzenesulfonic acid?
The InChIKey is RXIGKLQFVMBGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3S4/c7-13(8,9)6-4(11)1-3(10)2-5(6)12/h1-2,10-12H,(H,7,8,9).
What are the key properties of 2,4,6-tris(sulfanyl)benzenesulfonic acid?
2,4,6-tris(sulfanyl)benzenesulfonic acid has a molecular weight of 254.38 g/mol, XLogP of 1.80, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(sulfanyl)benzenesulfonic acid is sourced from PubChem (CID 151794602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).