9-chloro-6-(1-chloro-8,8,9,9,9-pentafluorononan-4-yl)sulfanyl-1,1,1,2,2-pentafluorononane

C18H26Cl2F10S — CID 86696796

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

About 9-chloro-6-(1-chloro-8,8,9,9,9-pentafluorononan-4-yl)sulfanyl-1,1,1,2,2-pentafluorononane

9-chloro-6-(1-chloro-8,8,9,9,9-pentafluorononan-4-yl)sulfanyl-1,1,1,2,2-pentafluorononane (PubChem CID 86696796) has the molecular formula C18H26Cl2F10S and a molecular weight of 535.36 g/mol. Its IUPAC name is 9-chloro-6-(1-chloro-8,8,9,9,9-pentafluorononan-4-yl)sulfanyl-1,1,1,2,2-pentafluorononane.

Molecular Properties

Compound Name9-chloro-6-(1-chloro-8,8,9,9,9-pentafluorononan-4-yl)sulfanyl-1,1,1,2,2-pentafluorononane
PubChem CID86696796
Molecular FormulaC18H26Cl2F10S
Molecular Weight535.36 g/mol
Exact Mass534.10
IUPAC Name9-chloro-6-(1-chloro-8,8,9,9,9-pentafluorononan-4-yl)sulfanyl-1,1,1,2,2-pentafluorononane
SMILESFC(F)(F)C(F)(F)CCCC(CCCCl)SC(CCCCl)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C18H26Cl2F10S/c19-11-3-7-13(5-1-9-15(21,22)17(25,26)27)31-14(8-4-12-20)6-2-10-16(23,24)18(28,29)30/h13-14H,1-12H2
InChIKeyPAEZQBWKWFJDAS-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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 9-chloro-6-(1-chloro-8,8,9,9,9-pentafluorononan-4-yl)sulfanyl-1,1,1,2,2-pentafluorononane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-chloro-6-(1-chloro-8,8,9,9,9-pentafluorononan-4-yl)sulfanyl-1,1,1,2,2-pentafluorononane?
The IUPAC name of 9-chloro-6-(1-chloro-8,8,9,9,9-pentafluorononan-4-yl)sulfanyl-1,1,1,2,2-pentafluorononane (CID 86696796) is 9-chloro-6-(1-chloro-8,8,9,9,9-pentafluorononan-4-yl)sulfanyl-1,1,1,2,2-pentafluorononane.
What is the SMILES notation for 9-chloro-6-(1-chloro-8,8,9,9,9-pentafluorononan-4-yl)sulfanyl-1,1,1,2,2-pentafluorononane?
The canonical SMILES for 9-chloro-6-(1-chloro-8,8,9,9,9-pentafluorononan-4-yl)sulfanyl-1,1,1,2,2-pentafluorononane is FC(F)(F)C(F)(F)CCCC(CCCCl)SC(CCCCl)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of 9-chloro-6-(1-chloro-8,8,9,9,9-pentafluorononan-4-yl)sulfanyl-1,1,1,2,2-pentafluorononane?
The InChIKey is PAEZQBWKWFJDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26Cl2F10S/c19-11-3-7-13(5-1-9-15(21,22)17(25,26)27)31-14(8-4-12-20)6-2-10-16(23,24)18(28,29)30/h13-14H,1-12H2.
What are the key properties of 9-chloro-6-(1-chloro-8,8,9,9,9-pentafluorononan-4-yl)sulfanyl-1,1,1,2,2-pentafluorononane?
9-chloro-6-(1-chloro-8,8,9,9,9-pentafluorononan-4-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-6-(1-chloro-8,8,9,9,9-pentafluorononan-4-yl)sulfanyl-1,1,1,2,2-pentafluorononane is sourced from PubChem (CID 86696796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).