9-chloro-5-(9-chloro-1,1,1,2,2-pentafluorononan-5-yl)sulfanyl-1,1,1,2,2-pentafluorononane

C18H26Cl2F10S — CID 86696792

IUPAC9-chloro-5-(9-chloro-1,1,1,2,2-pentafluorononan-5-yl)sulfanyl-1,1,1,2,2-pentafluorononane
SMILESFC(F)(F)C(F)(F)CCC(CCCCCl)SC(CCCCCl)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C18H26Cl2F10S/c19-11-3-1-5-13(7-9-15(21,22)17(25,26)27)31-14(6-2-4-12-20)8-10-16(23,24)18(28,29)30/h13-14H,1-12H2
InChIKeyWASKSYBURCMDJJ-UHFFFAOYSA-N
MW535.36 g/mol
LogP9.23
Rot. Bonds16

About 9-chloro-5-(9-chloro-1,1,1,2,2-pentafluorononan-5-yl)sulfanyl-1,1,1,2,2-pentafluorononane

9-chloro-5-(9-chloro-1,1,1,2,2-pentafluorononan-5-yl)sulfanyl-1,1,1,2,2-pentafluorononane (PubChem CID 86696792) has the molecular formula C18H26Cl2F10S and a molecular weight of 535.36 g/mol. Its IUPAC name is 9-chloro-5-(9-chloro-1,1,1,2,2-pentafluorononan-5-yl)sulfanyl-1,1,1,2,2-pentafluorononane.

Molecular Properties

Compound Name9-chloro-5-(9-chloro-1,1,1,2,2-pentafluorononan-5-yl)sulfanyl-1,1,1,2,2-pentafluorononane
PubChem CID86696792
Molecular FormulaC18H26Cl2F10S
Molecular Weight535.36 g/mol
Exact Mass534.10
IUPAC Name9-chloro-5-(9-chloro-1,1,1,2,2-pentafluorononan-5-yl)sulfanyl-1,1,1,2,2-pentafluorononane
SMILESFC(F)(F)C(F)(F)CCC(CCCCCl)SC(CCCCCl)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C18H26Cl2F10S/c19-11-3-1-5-13(7-9-15(21,22)17(25,26)27)31-14(6-2-4-12-20)8-10-16(23,24)18(28,29)30/h13-14H,1-12H2
InChIKeyWASKSYBURCMDJJ-UHFFFAOYSA-N
XLogP9.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.36
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 168447720
CID 168447720
CID 22123624
CID 22123624
CID 86104871
CID 86104871
CID 86696793
CID 86696793
CID 86696795
CID 86696795
CID 86696796
CID 86696796
CID 86696800
CID 86696800
CID 86696801
CID 86696801
CID 86696803
CID 86696803
CID 86696804
CID 86696804
CID 86696808
CID 86696808
CID 86696810
CID 86696810

Frequently Asked Questions

What is the IUPAC name of 9-chloro-5-(9-chloro-1,1,1,2,2-pentafluorononan-5-yl)sulfanyl-1,1,1,2,2-pentafluorononane?
The IUPAC name of 9-chloro-5-(9-chloro-1,1,1,2,2-pentafluorononan-5-yl)sulfanyl-1,1,1,2,2-pentafluorononane (CID 86696792) is 9-chloro-5-(9-chloro-1,1,1,2,2-pentafluorononan-5-yl)sulfanyl-1,1,1,2,2-pentafluorononane.
What is the SMILES notation for 9-chloro-5-(9-chloro-1,1,1,2,2-pentafluorononan-5-yl)sulfanyl-1,1,1,2,2-pentafluorononane?
The canonical SMILES for 9-chloro-5-(9-chloro-1,1,1,2,2-pentafluorononan-5-yl)sulfanyl-1,1,1,2,2-pentafluorononane is FC(F)(F)C(F)(F)CCC(CCCCCl)SC(CCCCCl)CCC(F)(F)C(F)(F)F.
What is the InChIKey of 9-chloro-5-(9-chloro-1,1,1,2,2-pentafluorononan-5-yl)sulfanyl-1,1,1,2,2-pentafluorononane?
The InChIKey is WASKSYBURCMDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26Cl2F10S/c19-11-3-1-5-13(7-9-15(21,22)17(25,26)27)31-14(6-2-4-12-20)8-10-16(23,24)18(28,29)30/h13-14H,1-12H2.
What are the key properties of 9-chloro-5-(9-chloro-1,1,1,2,2-pentafluorononan-5-yl)sulfanyl-1,1,1,2,2-pentafluorononane?
9-chloro-5-(9-chloro-1,1,1,2,2-pentafluorononan-5-yl)sulfanyl-1,1,1,2,2-pentafluorononane has a molecular weight of 535.36 g/mol, XLogP of 9.23, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5-(9-chloro-1,1,1,2,2-pentafluorononan-5-yl)sulfanyl-1,1,1,2,2-pentafluorononane is sourced from PubChem (CID 86696792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).