4-tert-butyl-3,5-bis(methylsulfanylperoxy)benzenesulfonic acid

C12H18O7S3 — CID 58734588

IUPAC4-tert-butyl-3,5-bis(methylsulfanylperoxy)benzenesulfonic acid
SMILESCSOOc1cc(S(=O)(=O)O)cc(OOSC)c1C(C)(C)C
InChIInChI=1S/C12H18O7S3/c1-12(2,3)11-9(16-18-20-4)6-8(22(13,14)15)7-10(11)17-19-21-5/h6-7H,1-5H3,(H,13,14,15)
InChIKeyWVUXLCJYQQWJTA-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.41
Rot. Bonds7

About 4-tert-butyl-3,5-bis(methylsulfanylperoxy)benzenesulfonic acid

4-tert-butyl-3,5-bis(methylsulfanylperoxy)benzenesulfonic acid (PubChem CID 58734588) has the molecular formula C12H18O7S3 and a molecular weight of 370.47 g/mol. Its IUPAC name is 4-tert-butyl-3,5-bis(methylsulfanylperoxy)benzenesulfonic acid.

Molecular Properties

Compound Name4-tert-butyl-3,5-bis(methylsulfanylperoxy)benzenesulfonic acid
PubChem CID58734588
Molecular FormulaC12H18O7S3
Molecular Weight370.47 g/mol
Exact Mass370.02
IUPAC Name4-tert-butyl-3,5-bis(methylsulfanylperoxy)benzenesulfonic acid
SMILESCSOOc1cc(S(=O)(=O)O)cc(OOSC)c1C(C)(C)C
InChIInChI=1S/C12H18O7S3/c1-12(2,3)11-9(16-18-20-4)6-8(22(13,14)15)7-10(11)17-19-21-5/h6-7H,1-5H3,(H,13,14,15)
InChIKeyWVUXLCJYQQWJTA-UHFFFAOYSA-N
XLogP3.41
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 4-tert-butyl-3,5-bis(methylsulfanylperoxy)benzenesulfonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3,5-bis(methylsulfanylperoxy)benzenesulfonic acid?
The IUPAC name of 4-tert-butyl-3,5-bis(methylsulfanylperoxy)benzenesulfonic acid (CID 58734588) is 4-tert-butyl-3,5-bis(methylsulfanylperoxy)benzenesulfonic acid.
What is the SMILES notation for 4-tert-butyl-3,5-bis(methylsulfanylperoxy)benzenesulfonic acid?
The canonical SMILES for 4-tert-butyl-3,5-bis(methylsulfanylperoxy)benzenesulfonic acid is CSOOc1cc(S(=O)(=O)O)cc(OOSC)c1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-3,5-bis(methylsulfanylperoxy)benzenesulfonic acid?
The InChIKey is WVUXLCJYQQWJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O7S3/c1-12(2,3)11-9(16-18-20-4)6-8(22(13,14)15)7-10(11)17-19-21-5/h6-7H,1-5H3,(H,13,14,15).
What are the key properties of 4-tert-butyl-3,5-bis(methylsulfanylperoxy)benzenesulfonic acid?
4-tert-butyl-3,5-bis(methylsulfanylperoxy)benzenesulfonic acid has a molecular weight of 370.47 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3,5-bis(methylsulfanylperoxy)benzenesulfonic acid is sourced from PubChem (CID 58734588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).