2-[3,3-bis(trifluoromethylsulfonyl)propoxy]ethyl-trichloro-λ4-sulfane

C7H9Cl3F6O5S3 — CID 126660357

IUPAC2-[3,3-bis(trifluoromethylsulfonyl)propoxy]ethyl-trichloro-λ4-sulfane
SMILESO=S(=O)(C(CCOCCS(Cl)(Cl)Cl)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H9Cl3F6O5S3/c8-22(9,10)4-3-21-2-1-5(23(17,18)6(11,12)13)24(19,20)7(14,15)16/h5H,1-4H2
InChIKeyWGAHKGWOVRPIQS-UHFFFAOYSA-N
MW489.69 g/mol
LogP3.85
Rot. Bonds8

About 2-[3,3-bis(trifluoromethylsulfonyl)propoxy]ethyl-trichloro-λ4-sulfane

2-[3,3-bis(trifluoromethylsulfonyl)propoxy]ethyl-trichloro-λ4-sulfane (PubChem CID 126660357) has the molecular formula C7H9Cl3F6O5S3 and a molecular weight of 489.69 g/mol. Its IUPAC name is 2-[3,3-bis(trifluoromethylsulfonyl)propoxy]ethyl-trichloro-λ4-sulfane.

Molecular Properties

Compound Name2-[3,3-bis(trifluoromethylsulfonyl)propoxy]ethyl-trichloro-λ4-sulfane
PubChem CID126660357
Molecular FormulaC7H9Cl3F6O5S3
Molecular Weight489.69 g/mol
Exact Mass487.86
IUPAC Name2-[3,3-bis(trifluoromethylsulfonyl)propoxy]ethyl-trichloro-λ4-sulfane
SMILESO=S(=O)(C(CCOCCS(Cl)(Cl)Cl)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H9Cl3F6O5S3/c8-22(9,10)4-3-21-2-1-5(23(17,18)6(11,12)13)24(19,20)7(14,15)16/h5H,1-4H2
InChIKeyWGAHKGWOVRPIQS-UHFFFAOYSA-N
XLogP3.85
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.69
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3-bis(trifluoromethylsulfonyl)propoxy]ethyl-trichloro-λ4-sulfane?
The IUPAC name of 2-[3,3-bis(trifluoromethylsulfonyl)propoxy]ethyl-trichloro-λ4-sulfane (CID 126660357) is 2-[3,3-bis(trifluoromethylsulfonyl)propoxy]ethyl-trichloro-λ4-sulfane.
What is the SMILES notation for 2-[3,3-bis(trifluoromethylsulfonyl)propoxy]ethyl-trichloro-λ4-sulfane?
The canonical SMILES for 2-[3,3-bis(trifluoromethylsulfonyl)propoxy]ethyl-trichloro-λ4-sulfane is O=S(=O)(C(CCOCCS(Cl)(Cl)Cl)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[3,3-bis(trifluoromethylsulfonyl)propoxy]ethyl-trichloro-λ4-sulfane?
The InChIKey is WGAHKGWOVRPIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl3F6O5S3/c8-22(9,10)4-3-21-2-1-5(23(17,18)6(11,12)13)24(19,20)7(14,15)16/h5H,1-4H2.
What are the key properties of 2-[3,3-bis(trifluoromethylsulfonyl)propoxy]ethyl-trichloro-λ4-sulfane?
2-[3,3-bis(trifluoromethylsulfonyl)propoxy]ethyl-trichloro-λ4-sulfane has a molecular weight of 489.69 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-bis(trifluoromethylsulfonyl)propoxy]ethyl-trichloro-λ4-sulfane is sourced from PubChem (CID 126660357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).