methyl 6-bromo-2-chloro-5,5,6,6-tetrafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate

C10H11BrClF7O4S — CID 59370906

IUPACmethyl 6-bromo-2-chloro-5,5,6,6-tetrafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
SMILESCOC(=O)C(Cl)(CCC(F)(F)C(F)(F)Br)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C10H11BrClF7O4S/c1-23-6(20)7(12,2-3-8(13,14)10(11,18)19)24(21,22)5-4-9(15,16)17/h2-5H2,1H3
InChIKeyZZUMDMQNCYXGPA-UHFFFAOYSA-N
MW475.60 g/mol
LogP3.86
Rot. Bonds8

About methyl 6-bromo-2-chloro-5,5,6,6-tetrafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate

methyl 6-bromo-2-chloro-5,5,6,6-tetrafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate (PubChem CID 59370906) has the molecular formula C10H11BrClF7O4S and a molecular weight of 475.60 g/mol. Its IUPAC name is methyl 6-bromo-2-chloro-5,5,6,6-tetrafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate.

Molecular Properties

Compound Namemethyl 6-bromo-2-chloro-5,5,6,6-tetrafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
PubChem CID59370906
Molecular FormulaC10H11BrClF7O4S
Molecular Weight475.60 g/mol
Exact Mass473.91
IUPAC Namemethyl 6-bromo-2-chloro-5,5,6,6-tetrafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
SMILESCOC(=O)C(Cl)(CCC(F)(F)C(F)(F)Br)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C10H11BrClF7O4S/c1-23-6(20)7(12,2-3-8(13,14)10(11,18)19)24(21,22)5-4-9(15,16)17/h2-5H2,1H3
InChIKeyZZUMDMQNCYXGPA-UHFFFAOYSA-N
XLogP3.86
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 6-bromo-2-chloro-5,5,6,6-tetrafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate?
The IUPAC name of methyl 6-bromo-2-chloro-5,5,6,6-tetrafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate (CID 59370906) is methyl 6-bromo-2-chloro-5,5,6,6-tetrafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate.
What is the SMILES notation for methyl 6-bromo-2-chloro-5,5,6,6-tetrafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate?
The canonical SMILES for methyl 6-bromo-2-chloro-5,5,6,6-tetrafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate is COC(=O)C(Cl)(CCC(F)(F)C(F)(F)Br)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of methyl 6-bromo-2-chloro-5,5,6,6-tetrafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate?
The InChIKey is ZZUMDMQNCYXGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClF7O4S/c1-23-6(20)7(12,2-3-8(13,14)10(11,18)19)24(21,22)5-4-9(15,16)17/h2-5H2,1H3.
What are the key properties of methyl 6-bromo-2-chloro-5,5,6,6-tetrafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate?
methyl 6-bromo-2-chloro-5,5,6,6-tetrafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate has a molecular weight of 475.60 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-2-chloro-5,5,6,6-tetrafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate is sourced from PubChem (CID 59370906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).