1-pentylsulfanylpentane;trifluoromethylsulfonyl trifluoromethanesulfonate

C12H22F6O5S3 — CID 175006851

IUPAC1-pentylsulfanylpentane;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESCCCCCSCCCCC.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H22S.C2F6O5S2/c1-3-5-7-9-11-10-8-6-4-2;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h3-10H2,1-2H3;
InChIKeyIHCZAHBXVMOAOJ-UHFFFAOYSA-N
MW456.49 g/mol
LogP4.80
Rot. Bonds10

About 1-pentylsulfanylpentane;trifluoromethylsulfonyl trifluoromethanesulfonate

1-pentylsulfanylpentane;trifluoromethylsulfonyl trifluoromethanesulfonate (PubChem CID 175006851) has the molecular formula C12H22F6O5S3 and a molecular weight of 456.49 g/mol. Its IUPAC name is 1-pentylsulfanylpentane;trifluoromethylsulfonyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-pentylsulfanylpentane;trifluoromethylsulfonyl trifluoromethanesulfonate
PubChem CID175006851
Molecular FormulaC12H22F6O5S3
Molecular Weight456.49 g/mol
Exact Mass456.05
IUPAC Name1-pentylsulfanylpentane;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESCCCCCSCCCCC.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H22S.C2F6O5S2/c1-3-5-7-9-11-10-8-6-4-2;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h3-10H2,1-2H3;
InChIKeyIHCZAHBXVMOAOJ-UHFFFAOYSA-N
XLogP4.80
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pentylsulfanylpentane;trifluoromethylsulfonyl trifluoromethanesulfonate?
The IUPAC name of 1-pentylsulfanylpentane;trifluoromethylsulfonyl trifluoromethanesulfonate (CID 175006851) is 1-pentylsulfanylpentane;trifluoromethylsulfonyl trifluoromethanesulfonate.
What is the SMILES notation for 1-pentylsulfanylpentane;trifluoromethylsulfonyl trifluoromethanesulfonate?
The canonical SMILES for 1-pentylsulfanylpentane;trifluoromethylsulfonyl trifluoromethanesulfonate is CCCCCSCCCCC.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-pentylsulfanylpentane;trifluoromethylsulfonyl trifluoromethanesulfonate?
The InChIKey is IHCZAHBXVMOAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22S.C2F6O5S2/c1-3-5-7-9-11-10-8-6-4-2;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h3-10H2,1-2H3;.
What are the key properties of 1-pentylsulfanylpentane;trifluoromethylsulfonyl trifluoromethanesulfonate?
1-pentylsulfanylpentane;trifluoromethylsulfonyl trifluoromethanesulfonate has a molecular weight of 456.49 g/mol, XLogP of 4.80, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentylsulfanylpentane;trifluoromethylsulfonyl trifluoromethanesulfonate is sourced from PubChem (CID 175006851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).