1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyldisulfanyl)octane

C16H8F26S2 — CID 11764143

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyldisulfanyl)octane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H8F26S2/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-43-44-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2
InChIKeyBCKSRBDPVTWLHE-UHFFFAOYSA-N
MW758.32 g/mol
LogP10.63
Rot. Bonds15

About 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyldisulfanyl)octane

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyldisulfanyl)octane (PubChem CID 11764143) has the molecular formula C16H8F26S2 and a molecular weight of 758.32 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyldisulfanyl)octane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyldisulfanyl)octane
PubChem CID11764143
Molecular FormulaC16H8F26S2
Molecular Weight758.32 g/mol
Exact Mass757.97
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyldisulfanyl)octane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H8F26S2/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-43-44-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2
InChIKeyBCKSRBDPVTWLHE-UHFFFAOYSA-N
XLogP10.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.32
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyldisulfanyl)octane with MolForge

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Related Compounds

Bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) disulphide
CID 3016400
12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-Heptadecafluorononadecanethiol
CID 88882798
16,16,16-Trifluorohexadecane-1-thiol
CID 71358276
12,12,13,13,14,14,15,15,16,16,17,17,17-Tridecafluoro-1-heptadecanethiol
CID 102375210
11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-Heptadecafluorooctadecane-1-thiol
CID 11456105
1-(Trifluoromethyldisulfanyl)octane
CID 10490681
5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heptadecafluorododecane-1-thiol
CID 11364194
5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluorodecane-1-thiol
CID 15545311
11-(Pentafluoroethyl)-1-undecanethiol
CID 15891531
11,11,12,12,13,13,13-Heptafluorotridecane-1-thiol
CID 15891532
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecane-1,2-dithiol
CID 19689695
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctane-1,2-dithiol
CID 19689698

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyldisulfanyl)octane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyldisulfanyl)octane (CID 11764143) is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyldisulfanyl)octane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyldisulfanyl)octane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyldisulfanyl)octane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyldisulfanyl)octane?
The InChIKey is BCKSRBDPVTWLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F26S2/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-43-44-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyldisulfanyl)octane?
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyldisulfanyl)octane has a molecular weight of 758.32 g/mol, XLogP of 10.63, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyldisulfanyl)octane is sourced from PubChem (CID 11764143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).