4,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tricosafluorotridecylsulfanyl)pentanoic acid

C31H16F46O2S2 — CID 101197238

About 4,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tricosafluorotridecylsulfanyl)pentanoic acid

4,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tricosafluorotridecylsulfanyl)pentanoic acid (PubChem CID 101197238) has the molecular formula C31H16F46O2S2 and a molecular weight of 1358.51 g/mol. Its IUPAC name is 4,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tricosafluorotridecylsulfanyl)pentanoic acid.

Molecular Properties

• Compound Name: 4,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tricosafluorotridecylsulfanyl)pentanoic acid
• PubChem CID: 101197238
• Molecular Formula: C31H16F46O2S2
• Molecular Weight: 1358.51 g/mol
• Exact Mass: 1357.99
• IUPAC Name: 4,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tricosafluorotridecylsulfanyl)pentanoic acid
• SMILES: CC(CCC(=O)O)(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C31H16F46O2S2/c1-9(3-2-8(78)79,80-6-4-10(32,33)12(36,37)14(40,41)16(44,45)18(48,49)20(52,53)22(56,57)24(60,61)26(64,65)28(68,69)30(72,73)74)81-7-5-11(34,35)13(38,39)15(42,43)17(46,47)19(50,51)21(54,55)23(58,59)25(62,63)27(66,67)29(70,71)31(75,76)77/h2-7H2,1H3,(H,78,79)
• InChIKey: QBVMEFSUEOJPSU-UHFFFAOYSA-N
• XLogP: 17.64
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 29
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1358.51
LogP ≤ 5	17.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tricosafluorotridecylsulfanyl)pentanoic acid?

The IUPAC name of 4,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tricosafluorotridecylsulfanyl)pentanoic acid (CID 101197238) is 4,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tricosafluorotridecylsulfanyl)pentanoic acid.

What is the SMILES notation for 4,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tricosafluorotridecylsulfanyl)pentanoic acid?

The canonical SMILES for 4,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tricosafluorotridecylsulfanyl)pentanoic acid is CC(CCC(=O)O)(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(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(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tricosafluorotridecylsulfanyl)pentanoic acid?

The InChIKey is QBVMEFSUEOJPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16F46O2S2/c1-9(3-2-8(78)79,80-6-4-10(32,33)12(36,37)14(40,41)16(44,45)18(48,49)20(52,53)22(56,57)24(60,61)26(64,65)28(68,69)30(72,73)74)81-7-5-11(34,35)13(38,39)15(42,43)17(46,47)19(50,51)21(54,55)23(58,59)25(62,63)27(66,67)29(70,71)31(75,76)77/h2-7H2,1H3,(H,78,79).

What are the key properties of 4,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tricosafluorotridecylsulfanyl)pentanoic acid?

4,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tricosafluorotridecylsulfanyl)pentanoic acid has a molecular weight of 1358.51 g/mol, XLogP of 17.64, 29 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tricosafluorotridecylsulfanyl)pentanoic acid is sourced from PubChem (CID 101197238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).