7-chloro-4-(7-chloro-1,1,1,2,2-pentafluoroheptan-4-yl)sulfanyl-1,1,1,2,2-pentafluoroheptane

C14H18Cl2F10S — CID 86696793

IUPAC7-chloro-4-(7-chloro-1,1,1,2,2-pentafluoroheptan-4-yl)sulfanyl-1,1,1,2,2-pentafluoroheptane
SMILESFC(F)(F)C(F)(F)CC(CCCCl)SC(CCCCl)CC(F)(F)C(F)(F)F
InChIInChI=1S/C14H18Cl2F10S/c15-5-1-3-9(7-11(17,18)13(21,22)23)27-10(4-2-6-16)8-12(19,20)14(24,25)26/h9-10H,1-8H2
InChIKeyNCWGSMIHQKUBIE-UHFFFAOYSA-N
MW479.25 g/mol
LogP7.67
Rot. Bonds12

About 7-chloro-4-(7-chloro-1,1,1,2,2-pentafluoroheptan-4-yl)sulfanyl-1,1,1,2,2-pentafluoroheptane

7-chloro-4-(7-chloro-1,1,1,2,2-pentafluoroheptan-4-yl)sulfanyl-1,1,1,2,2-pentafluoroheptane (PubChem CID 86696793) has the molecular formula C14H18Cl2F10S and a molecular weight of 479.25 g/mol. Its IUPAC name is 7-chloro-4-(7-chloro-1,1,1,2,2-pentafluoroheptan-4-yl)sulfanyl-1,1,1,2,2-pentafluoroheptane.

Molecular Properties

Compound Name7-chloro-4-(7-chloro-1,1,1,2,2-pentafluoroheptan-4-yl)sulfanyl-1,1,1,2,2-pentafluoroheptane
PubChem CID86696793
Molecular FormulaC14H18Cl2F10S
Molecular Weight479.25 g/mol
Exact Mass478.03
IUPAC Name7-chloro-4-(7-chloro-1,1,1,2,2-pentafluoroheptan-4-yl)sulfanyl-1,1,1,2,2-pentafluoroheptane
SMILESFC(F)(F)C(F)(F)CC(CCCCl)SC(CCCCl)CC(F)(F)C(F)(F)F
InChIInChI=1S/C14H18Cl2F10S/c15-5-1-3-9(7-11(17,18)13(21,22)23)27-10(4-2-6-16)8-12(19,20)14(24,25)26/h9-10H,1-8H2
InChIKeyNCWGSMIHQKUBIE-UHFFFAOYSA-N
XLogP7.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.25
LogP ≤ 57.67
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 7-chloro-4-(7-chloro-1,1,1,2,2-pentafluoroheptan-4-yl)sulfanyl-1,1,1,2,2-pentafluoroheptane?
The IUPAC name of 7-chloro-4-(7-chloro-1,1,1,2,2-pentafluoroheptan-4-yl)sulfanyl-1,1,1,2,2-pentafluoroheptane (CID 86696793) is 7-chloro-4-(7-chloro-1,1,1,2,2-pentafluoroheptan-4-yl)sulfanyl-1,1,1,2,2-pentafluoroheptane.
What is the SMILES notation for 7-chloro-4-(7-chloro-1,1,1,2,2-pentafluoroheptan-4-yl)sulfanyl-1,1,1,2,2-pentafluoroheptane?
The canonical SMILES for 7-chloro-4-(7-chloro-1,1,1,2,2-pentafluoroheptan-4-yl)sulfanyl-1,1,1,2,2-pentafluoroheptane is FC(F)(F)C(F)(F)CC(CCCCl)SC(CCCCl)CC(F)(F)C(F)(F)F.
What is the InChIKey of 7-chloro-4-(7-chloro-1,1,1,2,2-pentafluoroheptan-4-yl)sulfanyl-1,1,1,2,2-pentafluoroheptane?
The InChIKey is NCWGSMIHQKUBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2F10S/c15-5-1-3-9(7-11(17,18)13(21,22)23)27-10(4-2-6-16)8-12(19,20)14(24,25)26/h9-10H,1-8H2.
What are the key properties of 7-chloro-4-(7-chloro-1,1,1,2,2-pentafluoroheptan-4-yl)sulfanyl-1,1,1,2,2-pentafluoroheptane?
7-chloro-4-(7-chloro-1,1,1,2,2-pentafluoroheptan-4-yl)sulfanyl-1,1,1,2,2-pentafluoroheptane has a molecular weight of 479.25 g/mol, XLogP of 7.67, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(7-chloro-1,1,1,2,2-pentafluoroheptan-4-yl)sulfanyl-1,1,1,2,2-pentafluoroheptane is sourced from PubChem (CID 86696793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).