6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)undecan-3-ol

C19H14F26OS — CID 19032293

IUPAC6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)undecan-3-ol
SMILESOC(CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H14F26OS/c20-8(21,10(24,25)12(28,29)14(32,33)16(36,37)18(40,41)42)3-1-7(46)2-5-47-6-4-9(22,23)11(26,27)13(30,31)15(34,35)17(38,39)19(43,44)45/h7,46H,1-6H2
InChIKeyNXDGIQPFPRSOCE-UHFFFAOYSA-N
MW784.33 g/mol
LogP10.12
Rot. Bonds17

About 6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)undecan-3-ol

6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)undecan-3-ol (PubChem CID 19032293) has the molecular formula C19H14F26OS and a molecular weight of 784.33 g/mol. Its IUPAC name is 6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)undecan-3-ol.

Molecular Properties

Compound Name6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)undecan-3-ol
PubChem CID19032293
Molecular FormulaC19H14F26OS
Molecular Weight784.33 g/mol
Exact Mass784.04
IUPAC Name6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)undecan-3-ol
SMILESOC(CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H14F26OS/c20-8(21,10(24,25)12(28,29)14(32,33)16(36,37)18(40,41)42)3-1-7(46)2-5-47-6-4-9(22,23)11(26,27)13(30,31)15(34,35)17(38,39)19(43,44)45/h7,46H,1-6H2
InChIKeyNXDGIQPFPRSOCE-UHFFFAOYSA-N
XLogP10.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.33
LogP ≤ 510.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)undecan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)undecan-3-ol?
The IUPAC name of 6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)undecan-3-ol (CID 19032293) is 6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)undecan-3-ol.
What is the SMILES notation for 6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)undecan-3-ol?
The canonical SMILES for 6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)undecan-3-ol is OC(CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)undecan-3-ol?
The InChIKey is NXDGIQPFPRSOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F26OS/c20-8(21,10(24,25)12(28,29)14(32,33)16(36,37)18(40,41)42)3-1-7(46)2-5-47-6-4-9(22,23)11(26,27)13(30,31)15(34,35)17(38,39)19(43,44)45/h7,46H,1-6H2.
What are the key properties of 6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)undecan-3-ol?
6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)undecan-3-ol has a molecular weight of 784.33 g/mol, XLogP of 10.12, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)undecan-3-ol is sourced from PubChem (CID 19032293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).