4,4-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)heptanedioic acid

C23H16F28O4S2 — CID 88786931

About 4,4-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)heptanedioic acid

4,4-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)heptanedioic acid (PubChem CID 88786931) has the molecular formula C23H16F28O4S2 and a molecular weight of 952.45 g/mol. Its IUPAC name is 4,4-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)heptanedioic acid.

Molecular Properties

• Compound Name: 4,4-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)heptanedioic acid
• PubChem CID: 88786931
• Molecular Formula: C23H16F28O4S2
• Molecular Weight: 952.45 g/mol
• Exact Mass: 952.00
• IUPAC Name: 4,4-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)heptanedioic acid
• SMILES: O=C(O)CCC(CCC(=O)O)(SC(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SC(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C23H16F28O4S2/c24-7(5-12(26,27)14(30,31)16(34,35)18(38,39)20(42,43)22(46,47)48)56-11(3-1-9(52)53,4-2-10(54)55)57-8(25)6-13(28,29)15(32,33)17(36,37)19(40,41)21(44,45)23(49,50)51/h7-8H,1-6H2,(H,52,53)(H,54,55)
• InChIKey: OPIVEJDQLJNJLA-UHFFFAOYSA-N
• XLogP: 11.73
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.45
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)heptanedioic acid?

The IUPAC name of 4,4-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)heptanedioic acid (CID 88786931) is 4,4-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)heptanedioic acid.

What is the SMILES notation for 4,4-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)heptanedioic acid?

The canonical SMILES for 4,4-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)heptanedioic acid is O=C(O)CCC(CCC(=O)O)(SC(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SC(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 4,4-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)heptanedioic acid?

The InChIKey is OPIVEJDQLJNJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F28O4S2/c24-7(5-12(26,27)14(30,31)16(34,35)18(38,39)20(42,43)22(46,47)48)56-11(3-1-9(52)53,4-2-10(54)55)57-8(25)6-13(28,29)15(32,33)17(36,37)19(40,41)21(44,45)23(49,50)51/h7-8H,1-6H2,(H,52,53)(H,54,55).

What are the key properties of 4,4-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)heptanedioic acid?

4,4-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)heptanedioic acid has a molecular weight of 952.45 g/mol, XLogP of 11.73, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)heptanedioic acid is sourced from PubChem (CID 88786931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).