4-fluoro-2-(methylperoxymethoxymethyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzene

C24H35FO3S — CID 89054179

IUPAC4-fluoro-2-(methylperoxymethoxymethyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzene
SMILESCOOCOCc1cc(F)ccc1SC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C24H35FO3S/c1-19(2)8-6-9-20(3)10-7-11-21(4)14-15-29-24-13-12-23(25)16-22(24)17-27-18-28-26-5/h8,10,12-14,16H,6-7,9,11,15,17-18H2,1-5H3/b20-10+,21-14+
InChIKeyISVOIQNQXCPVFC-SKVGTYKASA-N
MW422.61 g/mol
LogP7.39
Rot. Bonds14

About 4-fluoro-2-(methylperoxymethoxymethyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzene

4-fluoro-2-(methylperoxymethoxymethyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzene (PubChem CID 89054179) has the molecular formula C24H35FO3S and a molecular weight of 422.61 g/mol. Its IUPAC name is 4-fluoro-2-(methylperoxymethoxymethyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzene.

Molecular Properties

Compound Name4-fluoro-2-(methylperoxymethoxymethyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzene
PubChem CID89054179
Molecular FormulaC24H35FO3S
Molecular Weight422.61 g/mol
Exact Mass422.23
IUPAC Name4-fluoro-2-(methylperoxymethoxymethyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzene
SMILESCOOCOCc1cc(F)ccc1SC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C24H35FO3S/c1-19(2)8-6-9-20(3)10-7-11-21(4)14-15-29-24-13-12-23(25)16-22(24)17-27-18-28-26-5/h8,10,12-14,16H,6-7,9,11,15,17-18H2,1-5H3/b20-10+,21-14+
InChIKeyISVOIQNQXCPVFC-SKVGTYKASA-N
XLogP7.39
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(methylperoxymethoxymethyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzene?
The IUPAC name of 4-fluoro-2-(methylperoxymethoxymethyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzene (CID 89054179) is 4-fluoro-2-(methylperoxymethoxymethyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzene.
What is the SMILES notation for 4-fluoro-2-(methylperoxymethoxymethyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzene?
The canonical SMILES for 4-fluoro-2-(methylperoxymethoxymethyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzene is COOCOCc1cc(F)ccc1SC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 4-fluoro-2-(methylperoxymethoxymethyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzene?
The InChIKey is ISVOIQNQXCPVFC-SKVGTYKASA-N. The full InChI is InChI=1S/C24H35FO3S/c1-19(2)8-6-9-20(3)10-7-11-21(4)14-15-29-24-13-12-23(25)16-22(24)17-27-18-28-26-5/h8,10,12-14,16H,6-7,9,11,15,17-18H2,1-5H3/b20-10+,21-14+.
What are the key properties of 4-fluoro-2-(methylperoxymethoxymethyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzene?
4-fluoro-2-(methylperoxymethoxymethyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzene has a molecular weight of 422.61 g/mol, XLogP of 7.39, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(methylperoxymethoxymethyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzene is sourced from PubChem (CID 89054179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).