dodecyl 4-(benzenesulfonylperoxy)benzenesulfonate

C24H34O7S2 — CID 156861570

IUPACdodecyl 4-(benzenesulfonylperoxy)benzenesulfonate
SMILESCCCCCCCCCCCCOS(=O)(=O)c1ccc(OOS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H34O7S2/c1-2-3-4-5-6-7-8-9-10-14-21-29-32(25,26)24-19-17-22(18-20-24)30-31-33(27,28)23-15-12-11-13-16-23/h11-13,15-20H,2-10,14,21H2,1H3
InChIKeyRTHSVHQYRJRHGT-UHFFFAOYSA-N
MW498.66 g/mol
LogP6.01
Rot. Bonds17

About dodecyl 4-(benzenesulfonylperoxy)benzenesulfonate

dodecyl 4-(benzenesulfonylperoxy)benzenesulfonate (PubChem CID 156861570) has the molecular formula C24H34O7S2 and a molecular weight of 498.66 g/mol. Its IUPAC name is dodecyl 4-(benzenesulfonylperoxy)benzenesulfonate.

Molecular Properties

Compound Namedodecyl 4-(benzenesulfonylperoxy)benzenesulfonate
PubChem CID156861570
Molecular FormulaC24H34O7S2
Molecular Weight498.66 g/mol
Exact Mass498.17
IUPAC Namedodecyl 4-(benzenesulfonylperoxy)benzenesulfonate
SMILESCCCCCCCCCCCCOS(=O)(=O)c1ccc(OOS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H34O7S2/c1-2-3-4-5-6-7-8-9-10-14-21-29-32(25,26)24-19-17-22(18-20-24)30-31-33(27,28)23-15-12-11-13-16-23/h11-13,15-20H,2-10,14,21H2,1H3
InChIKeyRTHSVHQYRJRHGT-UHFFFAOYSA-N
XLogP6.01
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

CID 157196428
CID 157196428
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354
azane;tetradecyl benzenesulfonate
CID 87099151
lithium;dodecyl benzenesulfonate;hydride
CID 173012007
CID 162312905
CID 162312905
alumane;dodecyl benzenesulfonate
CID 173065737
azane;dodecyl benzenesulfonate
CID 172704339
azane;octyl benzenesulfonate
CID 166707039
sodium;hydride;tetradecyl benzenesulfonate
CID 173118998

Frequently Asked Questions

What is the IUPAC name of dodecyl 4-(benzenesulfonylperoxy)benzenesulfonate?
The IUPAC name of dodecyl 4-(benzenesulfonylperoxy)benzenesulfonate (CID 156861570) is dodecyl 4-(benzenesulfonylperoxy)benzenesulfonate.
What is the SMILES notation for dodecyl 4-(benzenesulfonylperoxy)benzenesulfonate?
The canonical SMILES for dodecyl 4-(benzenesulfonylperoxy)benzenesulfonate is CCCCCCCCCCCCOS(=O)(=O)c1ccc(OOS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of dodecyl 4-(benzenesulfonylperoxy)benzenesulfonate?
The InChIKey is RTHSVHQYRJRHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O7S2/c1-2-3-4-5-6-7-8-9-10-14-21-29-32(25,26)24-19-17-22(18-20-24)30-31-33(27,28)23-15-12-11-13-16-23/h11-13,15-20H,2-10,14,21H2,1H3.
What are the key properties of dodecyl 4-(benzenesulfonylperoxy)benzenesulfonate?
dodecyl 4-(benzenesulfonylperoxy)benzenesulfonate has a molecular weight of 498.66 g/mol, XLogP of 6.01, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 4-(benzenesulfonylperoxy)benzenesulfonate is sourced from PubChem (CID 156861570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).