5,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)hexan-1-ol

C26H12F42OS2 — CID 21315345

IUPAC5,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)hexan-1-ol
SMILESOCCCCC(CSC(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)SC(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
InChIInChI=1S/C26H12F42OS2/c27-7(28,11(35,36)15(43,44)19(51,52)23(59,60)61)9(31,32)13(39,40)17(47,48)21(55,56)25(65,66)70-5-6(3-1-2-4-69)71-26(67,68)22(57,58)18(49,50)14(41,42)10(33,34)8(29,30)12(37,38)16(45,46)20(53,54)24(62,63)64/h6,69H,1-5H2
InChIKeyPAFIYNGKYOWFCY-UHFFFAOYSA-N
MW1202.43 g/mol
LogP15.46
Rot. Bonds25

About 5,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)hexan-1-ol

5,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)hexan-1-ol (PubChem CID 21315345) has the molecular formula C26H12F42OS2 and a molecular weight of 1202.43 g/mol. Its IUPAC name is 5,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)hexan-1-ol.

Molecular Properties

Compound Name5,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)hexan-1-ol
PubChem CID21315345
Molecular FormulaC26H12F42OS2
Molecular Weight1202.43 g/mol
Exact Mass1201.97
IUPAC Name5,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)hexan-1-ol
SMILESOCCCCC(CSC(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)SC(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
InChIInChI=1S/C26H12F42OS2/c27-7(28,11(35,36)15(43,44)19(51,52)23(59,60)61)9(31,32)13(39,40)17(47,48)21(55,56)25(65,66)70-5-6(3-1-2-4-69)71-26(67,68)22(57,58)18(49,50)14(41,42)10(33,34)8(29,30)12(37,38)16(45,46)20(53,54)24(62,63)64/h6,69H,1-5H2
InChIKeyPAFIYNGKYOWFCY-UHFFFAOYSA-N
XLogP15.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001202.43
LogP ≤ 515.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)hexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)hexan-1-ol?
The IUPAC name of 5,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)hexan-1-ol (CID 21315345) is 5,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)hexan-1-ol.
What is the SMILES notation for 5,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)hexan-1-ol?
The canonical SMILES for 5,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)hexan-1-ol is OCCCCC(CSC(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)SC(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 5,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)hexan-1-ol?
The InChIKey is PAFIYNGKYOWFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12F42OS2/c27-7(28,11(35,36)15(43,44)19(51,52)23(59,60)61)9(31,32)13(39,40)17(47,48)21(55,56)25(65,66)70-5-6(3-1-2-4-69)71-26(67,68)22(57,58)18(49,50)14(41,42)10(33,34)8(29,30)12(37,38)16(45,46)20(53,54)24(62,63)64/h6,69H,1-5H2.
What are the key properties of 5,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)hexan-1-ol?
5,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)hexan-1-ol has a molecular weight of 1202.43 g/mol, XLogP of 15.46, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)hexan-1-ol is sourced from PubChem (CID 21315345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).