1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol;O-[2-oxo-4,5-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylmethyl]-1,3,2λ5-dioxaphospholan-2-yl]hydroxylamine

C28H20F40NO10PS4 — CID 162001095

About 1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol;O-[2-oxo-4,5-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylmethyl]-1,3,2λ5-dioxaphospholan-2-yl]hydroxylamine

1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol;O-[2-oxo-4,5-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylmethyl]-1,3,2λ5-dioxaphospholan-2-yl]hydroxylamine (PubChem CID 162001095) has the molecular formula C28H20F40NO10PS4 and a molecular weight of 1449.63 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;O-[2-oxo-4,5-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylmethyl]-1,3,2λ5-dioxaphospholan-2-yl]hydroxylamine.

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;O-[2-oxo-4,5-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylmethyl]-1,3,2λ5-dioxaphospholan-2-yl]hydroxylamine
• PubChem CID: 162001095
• Molecular Formula: C28H20F40NO10PS4
• Molecular Weight: 1449.63 g/mol
• Exact Mass: 1448.91
• IUPAC Name: 1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol;O-[2-oxo-4,5-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylmethyl]-1,3,2λ5-dioxaphospholan-2-yl]hydroxylamine
• SMILES: NOP1(=O)OC(CSC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)C(CSC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)O1.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/C14H10F20NO6PS2.C14H10F20O4S2/c15-5(37-13(31,32)9(21,22)11(25,26)27)7(17,18)43-1-3-4(40-42(36,39-3)41-35)2-44-8(19,20)6(16)38-14(33,34)10(23,24)12(28,29)30;15-5(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/h3-6H,1-2,35H2;3-6,35-36H,1-2H2
• InChIKey: YSFMGFYJGZAYNX-UHFFFAOYSA-N
• XLogP: 14.19
• TPSA: 148.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1449.63
LogP ≤ 5	14.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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;O-[2-oxo-4,5-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylmethyl]-1,3,2λ5-dioxaphospholan-2-yl]hydroxylamine?

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;O-[2-oxo-4,5-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylmethyl]-1,3,2λ5-dioxaphospholan-2-yl]hydroxylamine (CID 162001095) is 1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol;O-[2-oxo-4,5-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylmethyl]-1,3,2λ5-dioxaphospholan-2-yl]hydroxylamine.

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;O-[2-oxo-4,5-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylmethyl]-1,3,2λ5-dioxaphospholan-2-yl]hydroxylamine?

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;O-[2-oxo-4,5-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylmethyl]-1,3,2λ5-dioxaphospholan-2-yl]hydroxylamine is NOP1(=O)OC(CSC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)C(CSC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)O1.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;O-[2-oxo-4,5-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylmethyl]-1,3,2λ5-dioxaphospholan-2-yl]hydroxylamine?

The InChIKey is YSFMGFYJGZAYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F20NO6PS2.C14H10F20O4S2/c15-5(37-13(31,32)9(21,22)11(25,26)27)7(17,18)43-1-3-4(40-42(36,39-3)41-35)2-44-8(19,20)6(16)38-14(33,34)10(23,24)12(28,29)30;15-5(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/h3-6H,1-2,35H2;3-6,35-36H,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;O-[2-oxo-4,5-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylmethyl]-1,3,2λ5-dioxaphospholan-2-yl]hydroxylamine?

1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol;O-[2-oxo-4,5-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylmethyl]-1,3,2λ5-dioxaphospholan-2-yl]hydroxylamine has a molecular weight of 1449.63 g/mol, XLogP of 14.19, 30 rotatable bonds, 3 hydrogen bond donors, and 15 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;O-[2-oxo-4,5-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylmethyl]-1,3,2λ5-dioxaphospholan-2-yl]hydroxylamine is sourced from PubChem (CID 162001095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).