3-sulfanylpropanoic acid;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctane;3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propanoic acid

C22H19F26IO4S2 — CID 167700933

About 3-sulfanylpropanoic acid;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctane;3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propanoic acid

3-sulfanylpropanoic acid;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctane;3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propanoic acid (PubChem CID 167700933) has the molecular formula C22H19F26IO4S2 and a molecular weight of 1032.38 g/mol. Its IUPAC name is 3-sulfanylpropanoic acid;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctane;3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propanoic acid.

Molecular Properties

• Compound Name: 3-sulfanylpropanoic acid;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctane;3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propanoic acid
• PubChem CID: 167700933
• Molecular Formula: C22H19F26IO4S2
• Molecular Weight: 1032.38 g/mol
• Exact Mass: 1031.94
• IUPAC Name: 3-sulfanylpropanoic acid;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctane;3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propanoic acid
• SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI.O=C(O)CCS.O=C(O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C11H9F13O2S.C8H4F13I.C3H6O2S/c12-6(13,2-4-27-3-1-5(25)26)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24;9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;4-3(5)1-2-6/h1-4H2,(H,25,26);1-2H2;6H,1-2H2,(H,4,5)
• InChIKey: YJKXDPFLGFPZFJ-UHFFFAOYSA-N
• XLogP: 11.26
• TPSA: 74.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1032.38
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-sulfanylpropanoic acid;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctane;3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propanoic acid?

The IUPAC name of 3-sulfanylpropanoic acid;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctane;3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propanoic acid (CID 167700933) is 3-sulfanylpropanoic acid;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctane;3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propanoic acid.

What is the SMILES notation for 3-sulfanylpropanoic acid;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctane;3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propanoic acid?

The canonical SMILES for 3-sulfanylpropanoic acid;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctane;3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propanoic acid is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI.O=C(O)CCS.O=C(O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 3-sulfanylpropanoic acid;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctane;3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propanoic acid?

The InChIKey is YJKXDPFLGFPZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F13O2S.C8H4F13I.C3H6O2S/c12-6(13,2-4-27-3-1-5(25)26)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24;9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;4-3(5)1-2-6/h1-4H2,(H,25,26);1-2H2;6H,1-2H2,(H,4,5).

What are the key properties of 3-sulfanylpropanoic acid;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctane;3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propanoic acid?

3-sulfanylpropanoic acid;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctane;3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propanoic acid has a molecular weight of 1032.38 g/mol, XLogP of 11.26, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-sulfanylpropanoic acid;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctane;3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propanoic acid is sourced from PubChem (CID 167700933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).