3-(2-ethylsulfanylethoxy)-1,1-bis(trifluoromethylsulfonyl)propane

C9H14F6O5S3 — CID 126660359

IUPAC3-(2-ethylsulfanylethoxy)-1,1-bis(trifluoromethylsulfonyl)propane
SMILESCCSCCOCCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H14F6O5S3/c1-2-21-6-5-20-4-3-7(22(16,17)8(10,11)12)23(18,19)9(13,14)15/h7H,2-6H2,1H3
InChIKeyJTZWLVCMRJUKOY-UHFFFAOYSA-N
MW412.40 g/mol
LogP2.34
Rot. Bonds9

About 3-(2-ethylsulfanylethoxy)-1,1-bis(trifluoromethylsulfonyl)propane

3-(2-ethylsulfanylethoxy)-1,1-bis(trifluoromethylsulfonyl)propane (PubChem CID 126660359) has the molecular formula C9H14F6O5S3 and a molecular weight of 412.40 g/mol. Its IUPAC name is 3-(2-ethylsulfanylethoxy)-1,1-bis(trifluoromethylsulfonyl)propane.

Molecular Properties

Compound Name3-(2-ethylsulfanylethoxy)-1,1-bis(trifluoromethylsulfonyl)propane
PubChem CID126660359
Molecular FormulaC9H14F6O5S3
Molecular Weight412.40 g/mol
Exact Mass411.99
IUPAC Name3-(2-ethylsulfanylethoxy)-1,1-bis(trifluoromethylsulfonyl)propane
SMILESCCSCCOCCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H14F6O5S3/c1-2-21-6-5-20-4-3-7(22(16,17)8(10,11)12)23(18,19)9(13,14)15/h7H,2-6H2,1H3
InChIKeyJTZWLVCMRJUKOY-UHFFFAOYSA-N
XLogP2.34
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-ethylsulfanylethoxy)-1,1-bis(trifluoromethylsulfonyl)propane?
The IUPAC name of 3-(2-ethylsulfanylethoxy)-1,1-bis(trifluoromethylsulfonyl)propane (CID 126660359) is 3-(2-ethylsulfanylethoxy)-1,1-bis(trifluoromethylsulfonyl)propane.
What is the SMILES notation for 3-(2-ethylsulfanylethoxy)-1,1-bis(trifluoromethylsulfonyl)propane?
The canonical SMILES for 3-(2-ethylsulfanylethoxy)-1,1-bis(trifluoromethylsulfonyl)propane is CCSCCOCCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-(2-ethylsulfanylethoxy)-1,1-bis(trifluoromethylsulfonyl)propane?
The InChIKey is JTZWLVCMRJUKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F6O5S3/c1-2-21-6-5-20-4-3-7(22(16,17)8(10,11)12)23(18,19)9(13,14)15/h7H,2-6H2,1H3.
What are the key properties of 3-(2-ethylsulfanylethoxy)-1,1-bis(trifluoromethylsulfonyl)propane?
3-(2-ethylsulfanylethoxy)-1,1-bis(trifluoromethylsulfonyl)propane has a molecular weight of 412.40 g/mol, XLogP of 2.34, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfanylethoxy)-1,1-bis(trifluoromethylsulfonyl)propane is sourced from PubChem (CID 126660359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).