8-chloro-5-(1-chloro-7,7,8,8,8-pentafluorooctan-4-yl)sulfanyl-1,1,1,2,2-pentafluorooctane

C16H22Cl2F10S — CID 86696804

IUPAC8-chloro-5-(1-chloro-7,7,8,8,8-pentafluorooctan-4-yl)sulfanyl-1,1,1,2,2-pentafluorooctane
SMILESFC(F)(F)C(F)(F)CCC(CCCCl)SC(CCCCl)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C16H22Cl2F10S/c17-9-1-3-11(5-7-13(19,20)15(23,24)25)29-12(4-2-10-18)6-8-14(21,22)16(26,27)28/h11-12H,1-10H2
InChIKeyJWSOSMRJSMMEDB-UHFFFAOYSA-N
MW507.31 g/mol
LogP8.45
Rot. Bonds14

About 8-chloro-5-(1-chloro-7,7,8,8,8-pentafluorooctan-4-yl)sulfanyl-1,1,1,2,2-pentafluorooctane

8-chloro-5-(1-chloro-7,7,8,8,8-pentafluorooctan-4-yl)sulfanyl-1,1,1,2,2-pentafluorooctane (PubChem CID 86696804) has the molecular formula C16H22Cl2F10S and a molecular weight of 507.31 g/mol. Its IUPAC name is 8-chloro-5-(1-chloro-7,7,8,8,8-pentafluorooctan-4-yl)sulfanyl-1,1,1,2,2-pentafluorooctane.

Molecular Properties

Compound Name8-chloro-5-(1-chloro-7,7,8,8,8-pentafluorooctan-4-yl)sulfanyl-1,1,1,2,2-pentafluorooctane
PubChem CID86696804
Molecular FormulaC16H22Cl2F10S
Molecular Weight507.31 g/mol
Exact Mass506.07
IUPAC Name8-chloro-5-(1-chloro-7,7,8,8,8-pentafluorooctan-4-yl)sulfanyl-1,1,1,2,2-pentafluorooctane
SMILESFC(F)(F)C(F)(F)CCC(CCCCl)SC(CCCCl)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C16H22Cl2F10S/c17-9-1-3-11(5-7-13(19,20)15(23,24)25)29-12(4-2-10-18)6-8-14(21,22)16(26,27)28/h11-12H,1-10H2
InChIKeyJWSOSMRJSMMEDB-UHFFFAOYSA-N
XLogP8.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.31
LogP ≤ 58.45
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'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-(1-chloro-7,7,8,8,8-pentafluorooctan-4-yl)sulfanyl-1,1,1,2,2-pentafluorooctane?
The IUPAC name of 8-chloro-5-(1-chloro-7,7,8,8,8-pentafluorooctan-4-yl)sulfanyl-1,1,1,2,2-pentafluorooctane (CID 86696804) is 8-chloro-5-(1-chloro-7,7,8,8,8-pentafluorooctan-4-yl)sulfanyl-1,1,1,2,2-pentafluorooctane.
What is the SMILES notation for 8-chloro-5-(1-chloro-7,7,8,8,8-pentafluorooctan-4-yl)sulfanyl-1,1,1,2,2-pentafluorooctane?
The canonical SMILES for 8-chloro-5-(1-chloro-7,7,8,8,8-pentafluorooctan-4-yl)sulfanyl-1,1,1,2,2-pentafluorooctane is FC(F)(F)C(F)(F)CCC(CCCCl)SC(CCCCl)CCC(F)(F)C(F)(F)F.
What is the InChIKey of 8-chloro-5-(1-chloro-7,7,8,8,8-pentafluorooctan-4-yl)sulfanyl-1,1,1,2,2-pentafluorooctane?
The InChIKey is JWSOSMRJSMMEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2F10S/c17-9-1-3-11(5-7-13(19,20)15(23,24)25)29-12(4-2-10-18)6-8-14(21,22)16(26,27)28/h11-12H,1-10H2.
What are the key properties of 8-chloro-5-(1-chloro-7,7,8,8,8-pentafluorooctan-4-yl)sulfanyl-1,1,1,2,2-pentafluorooctane?
8-chloro-5-(1-chloro-7,7,8,8,8-pentafluorooctan-4-yl)sulfanyl-1,1,1,2,2-pentafluorooctane has a molecular weight of 507.31 g/mol, XLogP of 8.45, 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-7,7,8,8,8-pentafluorooctan-4-yl)sulfanyl-1,1,1,2,2-pentafluorooctane is sourced from PubChem (CID 86696804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).