2,3-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]propan-1-ol

C13H8F20O3S2 — CID 139484088

IUPAC2,3-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]propan-1-ol
SMILESOCC(CSC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)SC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F20O3S2/c14-4(35-12(30,31)8(20,21)10(24,25)26)6(16,17)37-2-3(1-34)38-7(18,19)5(15)36-13(32,33)9(22,23)11(27,28)29/h3-5,34H,1-2H2
InChIKeyWRUKPJSONRZBAZ-UHFFFAOYSA-N
MW656.30 g/mol
LogP7.20
Rot. Bonds14

About 2,3-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]propan-1-ol

2,3-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]propan-1-ol (PubChem CID 139484088) has the molecular formula C13H8F20O3S2 and a molecular weight of 656.30 g/mol. Its IUPAC name is 2,3-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]propan-1-ol.

Molecular Properties

Compound Name2,3-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]propan-1-ol
PubChem CID139484088
Molecular FormulaC13H8F20O3S2
Molecular Weight656.30 g/mol
Exact Mass655.96
IUPAC Name2,3-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]propan-1-ol
SMILESOCC(CSC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)SC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F20O3S2/c14-4(35-12(30,31)8(20,21)10(24,25)26)6(16,17)37-2-3(1-34)38-7(18,19)5(15)36-13(32,33)9(22,23)11(27,28)29/h3-5,34H,1-2H2
InChIKeyWRUKPJSONRZBAZ-UHFFFAOYSA-N
XLogP7.20
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.30
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,3-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]propan-1-ol?
The IUPAC name of 2,3-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]propan-1-ol (CID 139484088) is 2,3-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]propan-1-ol.
What is the SMILES notation for 2,3-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]propan-1-ol?
The canonical SMILES for 2,3-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]propan-1-ol is OCC(CSC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)SC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,3-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]propan-1-ol?
The InChIKey is WRUKPJSONRZBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F20O3S2/c14-4(35-12(30,31)8(20,21)10(24,25)26)6(16,17)37-2-3(1-34)38-7(18,19)5(15)36-13(32,33)9(22,23)11(27,28)29/h3-5,34H,1-2H2.
What are the key properties of 2,3-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]propan-1-ol?
2,3-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]propan-1-ol has a molecular weight of 656.30 g/mol, XLogP of 7.20, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]propan-1-ol is sourced from PubChem (CID 139484088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).