3-(4-diphenylsulfonio-2,6-dimethylphenoxy)propane-1-sulfonate

C23H24O4S2 — CID 140669464

IUPAC3-(4-diphenylsulfonio-2,6-dimethylphenoxy)propane-1-sulfonate
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCS(=O)(=O)[O-]
InChIInChI=1S/C23H24O4S2/c1-18-16-22(17-19(2)23(18)27-14-9-15-29(24,25)26)28(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-13,16-17H,9,14-15H2,1-2H3
InChIKeyUZHHMNSPMLPPIO-UHFFFAOYSA-N
MW428.58 g/mol
LogP4.71
Rot. Bonds8

About 3-(4-diphenylsulfonio-2,6-dimethylphenoxy)propane-1-sulfonate

3-(4-diphenylsulfonio-2,6-dimethylphenoxy)propane-1-sulfonate (PubChem CID 140669464) has the molecular formula C23H24O4S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 3-(4-diphenylsulfonio-2,6-dimethylphenoxy)propane-1-sulfonate.

Molecular Properties

Compound Name3-(4-diphenylsulfonio-2,6-dimethylphenoxy)propane-1-sulfonate
PubChem CID140669464
Molecular FormulaC23H24O4S2
Molecular Weight428.58 g/mol
Exact Mass428.11
IUPAC Name3-(4-diphenylsulfonio-2,6-dimethylphenoxy)propane-1-sulfonate
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCS(=O)(=O)[O-]
InChIInChI=1S/C23H24O4S2/c1-18-16-22(17-19(2)23(18)27-14-9-15-29(24,25)26)28(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-13,16-17H,9,14-15H2,1-2H3
InChIKeyUZHHMNSPMLPPIO-UHFFFAOYSA-N
XLogP4.71
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-diphenylsulfonio-2,6-dimethylphenoxy)propane-1-sulfonate?
The IUPAC name of 3-(4-diphenylsulfonio-2,6-dimethylphenoxy)propane-1-sulfonate (CID 140669464) is 3-(4-diphenylsulfonio-2,6-dimethylphenoxy)propane-1-sulfonate.
What is the SMILES notation for 3-(4-diphenylsulfonio-2,6-dimethylphenoxy)propane-1-sulfonate?
The canonical SMILES for 3-(4-diphenylsulfonio-2,6-dimethylphenoxy)propane-1-sulfonate is Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCS(=O)(=O)[O-].
What is the InChIKey of 3-(4-diphenylsulfonio-2,6-dimethylphenoxy)propane-1-sulfonate?
The InChIKey is UZHHMNSPMLPPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4S2/c1-18-16-22(17-19(2)23(18)27-14-9-15-29(24,25)26)28(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-13,16-17H,9,14-15H2,1-2H3.
What are the key properties of 3-(4-diphenylsulfonio-2,6-dimethylphenoxy)propane-1-sulfonate?
3-(4-diphenylsulfonio-2,6-dimethylphenoxy)propane-1-sulfonate has a molecular weight of 428.58 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-diphenylsulfonio-2,6-dimethylphenoxy)propane-1-sulfonate is sourced from PubChem (CID 140669464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).