2-(2-naphthalen-2-yloxyethoxy)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(2-naphthalen-2-yloxyethylsulfanyl)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(2-naphthalen-2-ylsulfanylethylsulfanyl)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate

C48H45F6O18S6-3 — CID 160658431

IUPAC2-(2-naphthalen-2-yloxyethoxy)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(2-naphthalen-2-yloxyethylsulfanyl)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(2-naphthalen-2-ylsulfanylethylsulfanyl)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESO=C(OCCOCCOc1ccc2ccccc2c1)C(F)(F)SOO[O-].O=C(OCCSCCOc1ccc2ccccc2c1)C(F)(F)SOO[O-].O=C(OCCSCCSc1ccc2ccccc2c1)C(F)(F)SOO[O-]
InChIInChI=1S/C16H16F2O7S.C16H16F2O6S2.C16H16F2O5S3/c17-16(18,26-25-24-20)15(19)23-10-8-21-7-9-22-14-6-5-12-3-1-2-4-13(12)11-14;17-16(18,26-24-23-20)15(19)22-8-10-25-9-7-21-14-6-5-12-3-1-2-4-13(12)11-14;17-16(18,26-23-22-20)15(19)21-7-8-24-9-10-25-14-6-5-12-3-1-2-4-13(12)11-14/h3*1-6,11,20H,7-10H2/p-3
InChIKeyRLIVYSDRVJGWKP-UHFFFAOYSA-K
MW1216.26 g/mol
LogP8.88
Rot. Bonds33

About 2-(2-naphthalen-2-yloxyethoxy)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(2-naphthalen-2-yloxyethylsulfanyl)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(2-naphthalen-2-ylsulfanylethylsulfanyl)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate

2-(2-naphthalen-2-yloxyethoxy)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(2-naphthalen-2-yloxyethylsulfanyl)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(2-naphthalen-2-ylsulfanylethylsulfanyl)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate (PubChem CID 160658431) has the molecular formula C48H45F6O18S6-3 and a molecular weight of 1216.26 g/mol. Its IUPAC name is 2-(2-naphthalen-2-yloxyethoxy)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(2-naphthalen-2-yloxyethylsulfanyl)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(2-naphthalen-2-ylsulfanylethylsulfanyl)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate.

Molecular Properties

Compound Name2-(2-naphthalen-2-yloxyethoxy)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(2-naphthalen-2-yloxyethylsulfanyl)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(2-naphthalen-2-ylsulfanylethylsulfanyl)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
PubChem CID160658431
Molecular FormulaC48H45F6O18S6-3
Molecular Weight1216.26 g/mol
Exact Mass1215.09
IUPAC Name2-(2-naphthalen-2-yloxyethoxy)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(2-naphthalen-2-yloxyethylsulfanyl)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(2-naphthalen-2-ylsulfanylethylsulfanyl)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESO=C(OCCOCCOc1ccc2ccccc2c1)C(F)(F)SOO[O-].O=C(OCCSCCOc1ccc2ccccc2c1)C(F)(F)SOO[O-].O=C(OCCSCCSc1ccc2ccccc2c1)C(F)(F)SOO[O-]
InChIInChI=1S/C16H16F2O7S.C16H16F2O6S2.C16H16F2O5S3/c17-16(18,26-25-24-20)15(19)23-10-8-21-7-9-22-14-6-5-12-3-1-2-4-13(12)11-14;17-16(18,26-24-23-20)15(19)22-8-10-25-9-7-21-14-6-5-12-3-1-2-4-13(12)11-14;17-16(18,26-23-22-20)15(19)21-7-8-24-9-10-25-14-6-5-12-3-1-2-4-13(12)11-14/h3*1-6,11,20H,7-10H2/p-3
InChIKeyRLIVYSDRVJGWKP-UHFFFAOYSA-K
XLogP8.88
TPSA231.15 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds33
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001216.26
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 2-(2-naphthalen-2-yloxyethoxy)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(2-naphthalen-2-yloxyethylsulfanyl)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(2-naphthalen-2-ylsulfanylethylsulfanyl)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-naphthalen-2-yloxyethoxy)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(2-naphthalen-2-yloxyethylsulfanyl)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(2-naphthalen-2-ylsulfanylethylsulfanyl)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The IUPAC name of 2-(2-naphthalen-2-yloxyethoxy)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(2-naphthalen-2-yloxyethylsulfanyl)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(2-naphthalen-2-ylsulfanylethylsulfanyl)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate (CID 160658431) is 2-(2-naphthalen-2-yloxyethoxy)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(2-naphthalen-2-yloxyethylsulfanyl)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(2-naphthalen-2-ylsulfanylethylsulfanyl)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate.
What is the SMILES notation for 2-(2-naphthalen-2-yloxyethoxy)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(2-naphthalen-2-yloxyethylsulfanyl)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(2-naphthalen-2-ylsulfanylethylsulfanyl)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The canonical SMILES for 2-(2-naphthalen-2-yloxyethoxy)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(2-naphthalen-2-yloxyethylsulfanyl)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(2-naphthalen-2-ylsulfanylethylsulfanyl)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate is O=C(OCCOCCOc1ccc2ccccc2c1)C(F)(F)SOO[O-].O=C(OCCSCCOc1ccc2ccccc2c1)C(F)(F)SOO[O-].O=C(OCCSCCSc1ccc2ccccc2c1)C(F)(F)SOO[O-].
What is the InChIKey of 2-(2-naphthalen-2-yloxyethoxy)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(2-naphthalen-2-yloxyethylsulfanyl)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(2-naphthalen-2-ylsulfanylethylsulfanyl)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The InChIKey is RLIVYSDRVJGWKP-UHFFFAOYSA-K. The full InChI is InChI=1S/C16H16F2O7S.C16H16F2O6S2.C16H16F2O5S3/c17-16(18,26-25-24-20)15(19)23-10-8-21-7-9-22-14-6-5-12-3-1-2-4-13(12)11-14;17-16(18,26-24-23-20)15(19)22-8-10-25-9-7-21-14-6-5-12-3-1-2-4-13(12)11-14;17-16(18,26-23-22-20)15(19)21-7-8-24-9-10-25-14-6-5-12-3-1-2-4-13(12)11-14/h3*1-6,11,20H,7-10H2/p-3.
What are the key properties of 2-(2-naphthalen-2-yloxyethoxy)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(2-naphthalen-2-yloxyethylsulfanyl)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(2-naphthalen-2-ylsulfanylethylsulfanyl)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
2-(2-naphthalen-2-yloxyethoxy)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(2-naphthalen-2-yloxyethylsulfanyl)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(2-naphthalen-2-ylsulfanylethylsulfanyl)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate has a molecular weight of 1216.26 g/mol, XLogP of 8.88, 33 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-naphthalen-2-yloxyethoxy)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(2-naphthalen-2-yloxyethylsulfanyl)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(2-naphthalen-2-ylsulfanylethylsulfanyl)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate is sourced from PubChem (CID 160658431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).