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

C14H18Cl2F10OS — CID 86696810

IUPAC7-chloro-4-(7-chloro-1,1,1,2,2-pentafluoroheptan-4-yl)sulfinyl-1,1,1,2,2-pentafluoroheptane
SMILESO=S(C(CCCCl)CC(F)(F)C(F)(F)F)C(CCCCl)CC(F)(F)C(F)(F)F
InChIInChI=1S/C14H18Cl2F10OS/c15-5-1-3-9(7-11(17,18)13(21,22)23)28(27)10(4-2-6-16)8-12(19,20)14(24,25)26/h9-10H,1-8H2
InChIKeyOXCCZBFNZYKTIG-UHFFFAOYSA-N
MW495.25 g/mol
LogP6.69
Rot. Bonds12

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

7-chloro-4-(7-chloro-1,1,1,2,2-pentafluoroheptan-4-yl)sulfinyl-1,1,1,2,2-pentafluoroheptane (PubChem CID 86696810) has the molecular formula C14H18Cl2F10OS and a molecular weight of 495.25 g/mol. Its IUPAC name is 7-chloro-4-(7-chloro-1,1,1,2,2-pentafluoroheptan-4-yl)sulfinyl-1,1,1,2,2-pentafluoroheptane.

Molecular Properties

Compound Name7-chloro-4-(7-chloro-1,1,1,2,2-pentafluoroheptan-4-yl)sulfinyl-1,1,1,2,2-pentafluoroheptane
PubChem CID86696810
Molecular FormulaC14H18Cl2F10OS
Molecular Weight495.25 g/mol
Exact Mass494.03
IUPAC Name7-chloro-4-(7-chloro-1,1,1,2,2-pentafluoroheptan-4-yl)sulfinyl-1,1,1,2,2-pentafluoroheptane
SMILESO=S(C(CCCCl)CC(F)(F)C(F)(F)F)C(CCCCl)CC(F)(F)C(F)(F)F
InChIInChI=1S/C14H18Cl2F10OS/c15-5-1-3-9(7-11(17,18)13(21,22)23)28(27)10(4-2-6-16)8-12(19,20)14(24,25)26/h9-10H,1-8H2
InChIKeyOXCCZBFNZYKTIG-UHFFFAOYSA-N
XLogP6.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.25
LogP ≤ 56.69
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 7-chloro-4-(7-chloro-1,1,1,2,2-pentafluoroheptan-4-yl)sulfinyl-1,1,1,2,2-pentafluoroheptane 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 7-chloro-4-(7-chloro-1,1,1,2,2-pentafluoroheptan-4-yl)sulfinyl-1,1,1,2,2-pentafluoroheptane?
The IUPAC name of 7-chloro-4-(7-chloro-1,1,1,2,2-pentafluoroheptan-4-yl)sulfinyl-1,1,1,2,2-pentafluoroheptane (CID 86696810) is 7-chloro-4-(7-chloro-1,1,1,2,2-pentafluoroheptan-4-yl)sulfinyl-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)sulfinyl-1,1,1,2,2-pentafluoroheptane?
The canonical SMILES for 7-chloro-4-(7-chloro-1,1,1,2,2-pentafluoroheptan-4-yl)sulfinyl-1,1,1,2,2-pentafluoroheptane is O=S(C(CCCCl)CC(F)(F)C(F)(F)F)C(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)sulfinyl-1,1,1,2,2-pentafluoroheptane?
The InChIKey is OXCCZBFNZYKTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2F10OS/c15-5-1-3-9(7-11(17,18)13(21,22)23)28(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)sulfinyl-1,1,1,2,2-pentafluoroheptane?
7-chloro-4-(7-chloro-1,1,1,2,2-pentafluoroheptan-4-yl)sulfinyl-1,1,1,2,2-pentafluoroheptane has a molecular weight of 495.25 g/mol, XLogP of 6.69, 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)sulfinyl-1,1,1,2,2-pentafluoroheptane is sourced from PubChem (CID 86696810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).