8-chloro-5-(1-chloro-8,8,8-trifluorooctan-4-yl)sulfanyl-1,1,1-trifluorooctane

C16H26Cl2F6S — CID 86696801

IUPAC8-chloro-5-(1-chloro-8,8,8-trifluorooctan-4-yl)sulfanyl-1,1,1-trifluorooctane
SMILESFC(F)(F)CCCC(CCCCl)SC(CCCCl)CCCC(F)(F)F
InChIInChI=1S/C16H26Cl2F6S/c17-11-3-7-13(5-1-9-15(19,20)21)25-14(8-4-12-18)6-2-10-16(22,23)24/h13-14H,1-12H2
InChIKeyONCJDFQWGZULRV-UHFFFAOYSA-N
MW435.35 g/mol
LogP7.96
Rot. Bonds14

About 8-chloro-5-(1-chloro-8,8,8-trifluorooctan-4-yl)sulfanyl-1,1,1-trifluorooctane

8-chloro-5-(1-chloro-8,8,8-trifluorooctan-4-yl)sulfanyl-1,1,1-trifluorooctane (PubChem CID 86696801) has the molecular formula C16H26Cl2F6S and a molecular weight of 435.35 g/mol. Its IUPAC name is 8-chloro-5-(1-chloro-8,8,8-trifluorooctan-4-yl)sulfanyl-1,1,1-trifluorooctane.

Molecular Properties

Compound Name8-chloro-5-(1-chloro-8,8,8-trifluorooctan-4-yl)sulfanyl-1,1,1-trifluorooctane
PubChem CID86696801
Molecular FormulaC16H26Cl2F6S
Molecular Weight435.35 g/mol
Exact Mass434.10
IUPAC Name8-chloro-5-(1-chloro-8,8,8-trifluorooctan-4-yl)sulfanyl-1,1,1-trifluorooctane
SMILESFC(F)(F)CCCC(CCCCl)SC(CCCCl)CCCC(F)(F)F
InChIInChI=1S/C16H26Cl2F6S/c17-11-3-7-13(5-1-9-15(19,20)21)25-14(8-4-12-18)6-2-10-16(22,23)24/h13-14H,1-12H2
InChIKeyONCJDFQWGZULRV-UHFFFAOYSA-N
XLogP7.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.35
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-(1-chloro-8,8,8-trifluorooctan-4-yl)sulfanyl-1,1,1-trifluorooctane?
The IUPAC name of 8-chloro-5-(1-chloro-8,8,8-trifluorooctan-4-yl)sulfanyl-1,1,1-trifluorooctane (CID 86696801) is 8-chloro-5-(1-chloro-8,8,8-trifluorooctan-4-yl)sulfanyl-1,1,1-trifluorooctane.
What is the SMILES notation for 8-chloro-5-(1-chloro-8,8,8-trifluorooctan-4-yl)sulfanyl-1,1,1-trifluorooctane?
The canonical SMILES for 8-chloro-5-(1-chloro-8,8,8-trifluorooctan-4-yl)sulfanyl-1,1,1-trifluorooctane is FC(F)(F)CCCC(CCCCl)SC(CCCCl)CCCC(F)(F)F.
What is the InChIKey of 8-chloro-5-(1-chloro-8,8,8-trifluorooctan-4-yl)sulfanyl-1,1,1-trifluorooctane?
The InChIKey is ONCJDFQWGZULRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26Cl2F6S/c17-11-3-7-13(5-1-9-15(19,20)21)25-14(8-4-12-18)6-2-10-16(22,23)24/h13-14H,1-12H2.
What are the key properties of 8-chloro-5-(1-chloro-8,8,8-trifluorooctan-4-yl)sulfanyl-1,1,1-trifluorooctane?
8-chloro-5-(1-chloro-8,8,8-trifluorooctan-4-yl)sulfanyl-1,1,1-trifluorooctane has a molecular weight of 435.35 g/mol, XLogP of 7.96, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-(1-chloro-8,8,8-trifluorooctan-4-yl)sulfanyl-1,1,1-trifluorooctane is sourced from PubChem (CID 86696801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).