[4-methyl-2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenyl] N-hexylcarbamate

C32H31F26NO2S2 — CID 89024581

About [4-methyl-2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenyl] N-hexylcarbamate

[4-methyl-2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenyl] N-hexylcarbamate (PubChem CID 89024581) has the molecular formula C32H31F26NO2S2 and a molecular weight of 1019.69 g/mol. Its IUPAC name is [4-methyl-2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenyl] N-hexylcarbamate.

Molecular Properties

• Compound Name: [4-methyl-2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenyl] N-hexylcarbamate
• PubChem CID: 89024581
• Molecular Formula: C32H31F26NO2S2
• Molecular Weight: 1019.69 g/mol
• Exact Mass: 1019.14
• IUPAC Name: [4-methyl-2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenyl] N-hexylcarbamate
• SMILES: CCCCCCNC(=O)Oc1c(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C)cc1CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C32H31F26NO2S2/c1-3-4-5-6-9-59-20(60)61-19-17(14-62-10-7-21(33,34)23(37,38)25(41,42)27(45,46)29(49,50)31(53,54)55)12-16(2)13-18(19)15-63-11-8-22(35,36)24(39,40)26(43,44)28(47,48)30(51,52)32(56,57)58/h12-13H,3-11,14-15H2,1-2H3,(H,59,60)
• InChIKey: TXFUTAVLBYBCJY-UHFFFAOYSA-N
• XLogP: 14.39
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 24
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.69
LogP ≤ 5	14.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenyl] N-hexylcarbamate?

The IUPAC name of [4-methyl-2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenyl] N-hexylcarbamate (CID 89024581) is [4-methyl-2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenyl] N-hexylcarbamate.

What is the SMILES notation for [4-methyl-2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenyl] N-hexylcarbamate?

The canonical SMILES for [4-methyl-2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenyl] N-hexylcarbamate is CCCCCCNC(=O)Oc1c(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C)cc1CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of [4-methyl-2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenyl] N-hexylcarbamate?

The InChIKey is TXFUTAVLBYBCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F26NO2S2/c1-3-4-5-6-9-59-20(60)61-19-17(14-62-10-7-21(33,34)23(37,38)25(41,42)27(45,46)29(49,50)31(53,54)55)12-16(2)13-18(19)15-63-11-8-22(35,36)24(39,40)26(43,44)28(47,48)30(51,52)32(56,57)58/h12-13H,3-11,14-15H2,1-2H3,(H,59,60).

What are the key properties of [4-methyl-2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenyl] N-hexylcarbamate?

[4-methyl-2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenyl] N-hexylcarbamate has a molecular weight of 1019.69 g/mol, XLogP of 14.39, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methyl-2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenyl] N-hexylcarbamate is sourced from PubChem (CID 89024581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).