3-propoxy-1,1-bis(trifluoromethylsulfonyl)propane

C8H12F6O5S2 — CID 88530659

IUPAC3-propoxy-1,1-bis(trifluoromethylsulfonyl)propane
SMILESCCCOCCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F6O5S2/c1-2-4-19-5-3-6(20(15,16)7(9,10)11)21(17,18)8(12,13)14/h6H,2-5H2,1H3
InChIKeyJNQLTPOFLWDGQM-UHFFFAOYSA-N
MW366.30 g/mol
LogP2.00
Rot. Bonds7

About 3-propoxy-1,1-bis(trifluoromethylsulfonyl)propane

3-propoxy-1,1-bis(trifluoromethylsulfonyl)propane (PubChem CID 88530659) has the molecular formula C8H12F6O5S2 and a molecular weight of 366.30 g/mol. Its IUPAC name is 3-propoxy-1,1-bis(trifluoromethylsulfonyl)propane.

Molecular Properties

Compound Name3-propoxy-1,1-bis(trifluoromethylsulfonyl)propane
PubChem CID88530659
Molecular FormulaC8H12F6O5S2
Molecular Weight366.30 g/mol
Exact Mass366.00
IUPAC Name3-propoxy-1,1-bis(trifluoromethylsulfonyl)propane
SMILESCCCOCCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F6O5S2/c1-2-4-19-5-3-6(20(15,16)7(9,10)11)21(17,18)8(12,13)14/h6H,2-5H2,1H3
InChIKeyJNQLTPOFLWDGQM-UHFFFAOYSA-N
XLogP2.00
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 52.00
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 3-propoxy-1,1-bis(trifluoromethylsulfonyl)propane?
The IUPAC name of 3-propoxy-1,1-bis(trifluoromethylsulfonyl)propane (CID 88530659) is 3-propoxy-1,1-bis(trifluoromethylsulfonyl)propane.
What is the SMILES notation for 3-propoxy-1,1-bis(trifluoromethylsulfonyl)propane?
The canonical SMILES for 3-propoxy-1,1-bis(trifluoromethylsulfonyl)propane is CCCOCCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-propoxy-1,1-bis(trifluoromethylsulfonyl)propane?
The InChIKey is JNQLTPOFLWDGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F6O5S2/c1-2-4-19-5-3-6(20(15,16)7(9,10)11)21(17,18)8(12,13)14/h6H,2-5H2,1H3.
What are the key properties of 3-propoxy-1,1-bis(trifluoromethylsulfonyl)propane?
3-propoxy-1,1-bis(trifluoromethylsulfonyl)propane has a molecular weight of 366.30 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propoxy-1,1-bis(trifluoromethylsulfonyl)propane is sourced from PubChem (CID 88530659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).