9-chloro-6-(1-chloro-9,9,9-trifluorononan-4-yl)sulfanyl-1,1,1-trifluorononane

C18H30Cl2F6S — CID 86696800

IUPAC9-chloro-6-(1-chloro-9,9,9-trifluorononan-4-yl)sulfanyl-1,1,1-trifluorononane
SMILESFC(F)(F)CCCCC(CCCCl)SC(CCCCl)CCCCC(F)(F)F
InChIInChI=1S/C18H30Cl2F6S/c19-13-5-9-15(7-1-3-11-17(21,22)23)27-16(10-6-14-20)8-2-4-12-18(24,25)26/h15-16H,1-14H2
InChIKeyIDLVEGXJAHTMTD-UHFFFAOYSA-N
MW463.40 g/mol
LogP8.74
Rot. Bonds16

About 9-chloro-6-(1-chloro-9,9,9-trifluorononan-4-yl)sulfanyl-1,1,1-trifluorononane

9-chloro-6-(1-chloro-9,9,9-trifluorononan-4-yl)sulfanyl-1,1,1-trifluorononane (PubChem CID 86696800) has the molecular formula C18H30Cl2F6S and a molecular weight of 463.40 g/mol. Its IUPAC name is 9-chloro-6-(1-chloro-9,9,9-trifluorononan-4-yl)sulfanyl-1,1,1-trifluorononane.

Molecular Properties

Compound Name9-chloro-6-(1-chloro-9,9,9-trifluorononan-4-yl)sulfanyl-1,1,1-trifluorononane
PubChem CID86696800
Molecular FormulaC18H30Cl2F6S
Molecular Weight463.40 g/mol
Exact Mass462.13
IUPAC Name9-chloro-6-(1-chloro-9,9,9-trifluorononan-4-yl)sulfanyl-1,1,1-trifluorononane
SMILESFC(F)(F)CCCCC(CCCCl)SC(CCCCl)CCCCC(F)(F)F
InChIInChI=1S/C18H30Cl2F6S/c19-13-5-9-15(7-1-3-11-17(21,22)23)27-16(10-6-14-20)8-2-4-12-18(24,25)26/h15-16H,1-14H2
InChIKeyIDLVEGXJAHTMTD-UHFFFAOYSA-N
XLogP8.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.40
LogP ≤ 58.74
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'}

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-6-(1-chloro-9,9,9-trifluorononan-4-yl)sulfanyl-1,1,1-trifluorononane?
The IUPAC name of 9-chloro-6-(1-chloro-9,9,9-trifluorononan-4-yl)sulfanyl-1,1,1-trifluorononane (CID 86696800) is 9-chloro-6-(1-chloro-9,9,9-trifluorononan-4-yl)sulfanyl-1,1,1-trifluorononane.
What is the SMILES notation for 9-chloro-6-(1-chloro-9,9,9-trifluorononan-4-yl)sulfanyl-1,1,1-trifluorononane?
The canonical SMILES for 9-chloro-6-(1-chloro-9,9,9-trifluorononan-4-yl)sulfanyl-1,1,1-trifluorononane is FC(F)(F)CCCCC(CCCCl)SC(CCCCl)CCCCC(F)(F)F.
What is the InChIKey of 9-chloro-6-(1-chloro-9,9,9-trifluorononan-4-yl)sulfanyl-1,1,1-trifluorononane?
The InChIKey is IDLVEGXJAHTMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30Cl2F6S/c19-13-5-9-15(7-1-3-11-17(21,22)23)27-16(10-6-14-20)8-2-4-12-18(24,25)26/h15-16H,1-14H2.
What are the key properties of 9-chloro-6-(1-chloro-9,9,9-trifluorononan-4-yl)sulfanyl-1,1,1-trifluorononane?
9-chloro-6-(1-chloro-9,9,9-trifluorononan-4-yl)sulfanyl-1,1,1-trifluorononane has a molecular weight of 463.40 g/mol, XLogP of 8.74, 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-9,9,9-trifluorononan-4-yl)sulfanyl-1,1,1-trifluorononane is sourced from PubChem (CID 86696800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).