6-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoyl]oxyhexyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate

C36H28F26O4S2 — CID 177401041

IUPAC6-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoyl]oxyhexyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate
SMILESO=C(OCCCCCCOC(=O)c1ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)c1ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C36H28F26O4S2/c37-25(38,27(41,42)29(45,46)31(49,50)33(53,54)35(57,58)59)13-17-67-21-9-5-19(6-10-21)23(63)65-15-3-1-2-4-16-66-24(64)20-7-11-22(12-8-20)68-18-14-26(39,40)28(43,44)30(47,48)32(51,52)34(55,56)36(60,61)62/h5-12H,1-4,13-18H2
InChIKeyFKDVTHZKNSCWJJ-UHFFFAOYSA-N
MW1082.70 g/mol
LogP14.70
Rot. Bonds25

About 6-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoyl]oxyhexyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate

6-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoyl]oxyhexyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate (PubChem CID 177401041) has the molecular formula C36H28F26O4S2 and a molecular weight of 1082.70 g/mol. Its IUPAC name is 6-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoyl]oxyhexyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate.

Molecular Properties

Compound Name6-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoyl]oxyhexyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate
PubChem CID177401041
Molecular FormulaC36H28F26O4S2
Molecular Weight1082.70 g/mol
Exact Mass1082.10
IUPAC Name6-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoyl]oxyhexyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate
SMILESO=C(OCCCCCCOC(=O)c1ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)c1ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C36H28F26O4S2/c37-25(38,27(41,42)29(45,46)31(49,50)33(53,54)35(57,58)59)13-17-67-21-9-5-19(6-10-21)23(63)65-15-3-1-2-4-16-66-24(64)20-7-11-22(12-8-20)68-18-14-26(39,40)28(43,44)30(47,48)32(51,52)34(55,56)36(60,61)62/h5-12H,1-4,13-18H2
InChIKeyFKDVTHZKNSCWJJ-UHFFFAOYSA-N
XLogP14.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001082.70
LogP ≤ 514.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoyl]oxyhexyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoyl]oxyhexyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate?
The IUPAC name of 6-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoyl]oxyhexyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate (CID 177401041) is 6-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoyl]oxyhexyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate.
What is the SMILES notation for 6-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoyl]oxyhexyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate?
The canonical SMILES for 6-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoyl]oxyhexyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate is O=C(OCCCCCCOC(=O)c1ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)c1ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 6-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoyl]oxyhexyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate?
The InChIKey is FKDVTHZKNSCWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28F26O4S2/c37-25(38,27(41,42)29(45,46)31(49,50)33(53,54)35(57,58)59)13-17-67-21-9-5-19(6-10-21)23(63)65-15-3-1-2-4-16-66-24(64)20-7-11-22(12-8-20)68-18-14-26(39,40)28(43,44)30(47,48)32(51,52)34(55,56)36(60,61)62/h5-12H,1-4,13-18H2.
What are the key properties of 6-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoyl]oxyhexyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate?
6-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoyl]oxyhexyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate has a molecular weight of 1082.70 g/mol, XLogP of 14.70, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoyl]oxyhexyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate is sourced from PubChem (CID 177401041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).