1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol

C14H10F20O4S2 — CID 121432787

About 1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol

1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol (PubChem CID 121432787) has the molecular formula C14H10F20O4S2 and a molecular weight of 686.32 g/mol. Its IUPAC name is 1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol.

Molecular Properties

• Compound Name: 1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol
• PubChem CID: 121432787
• Molecular Formula: C14H10F20O4S2
• Molecular Weight: 686.32 g/mol
• Exact Mass: 685.97
• IUPAC Name: 1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol
• SMILES: OC(CSC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)C(O)CSC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C14H10F20O4S2/c15-5(37-13(31,32)9(21,22)11(25,26)27)7(17,18)39-1-3(35)4(36)2-40-8(19,20)6(16)38-14(33,34)10(23,24)12(28,29)30/h3-6,35-36H,1-2H2
• InChIKey: XASWXZQUQMAOGX-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.32
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol?

The IUPAC name of 1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol (CID 121432787) is 1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol.

What is the SMILES notation for 1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol?

The canonical SMILES for 1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol is OC(CSC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)C(O)CSC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol?

The InChIKey is XASWXZQUQMAOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F20O4S2/c15-5(37-13(31,32)9(21,22)11(25,26)27)7(17,18)39-1-3(35)4(36)2-40-8(19,20)6(16)38-14(33,34)10(23,24)12(28,29)30/h3-6,35-36H,1-2H2.

What are the key properties of 1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol?

1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol has a molecular weight of 686.32 g/mol, XLogP of 6.57, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol is sourced from PubChem (CID 121432787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).