methyl 2,5,6-trichloro-5,6,6-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate

C10H11Cl3F6O4S — CID 25098909

IUPACmethyl 2,5,6-trichloro-5,6,6-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
SMILESCOC(=O)C(Cl)(CCC(F)(Cl)C(F)(F)Cl)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C10H11Cl3F6O4S/c1-23-6(20)7(11,2-3-8(12,14)10(13,18)19)24(21,22)5-4-9(15,16)17/h2-5H2,1H3
InChIKeyMAFWVMIVBLQXID-UHFFFAOYSA-N
MW447.61 g/mol
LogP3.98
Rot. Bonds8

About methyl 2,5,6-trichloro-5,6,6-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate

methyl 2,5,6-trichloro-5,6,6-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate (PubChem CID 25098909) has the molecular formula C10H11Cl3F6O4S and a molecular weight of 447.61 g/mol. Its IUPAC name is methyl 2,5,6-trichloro-5,6,6-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate.

Molecular Properties

Compound Namemethyl 2,5,6-trichloro-5,6,6-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
PubChem CID25098909
Molecular FormulaC10H11Cl3F6O4S
Molecular Weight447.61 g/mol
Exact Mass445.93
IUPAC Namemethyl 2,5,6-trichloro-5,6,6-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
SMILESCOC(=O)C(Cl)(CCC(F)(Cl)C(F)(F)Cl)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C10H11Cl3F6O4S/c1-23-6(20)7(11,2-3-8(12,14)10(13,18)19)24(21,22)5-4-9(15,16)17/h2-5H2,1H3
InChIKeyMAFWVMIVBLQXID-UHFFFAOYSA-N
XLogP3.98
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2,5,6-trichloro-5,6,6-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate with MolForge

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Related Compounds

Methyl 2-chloro-6,6,6-trifluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
CID 25098877
Methyl 2-chloro-7,7,7-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)heptanoate
CID 57788340
Methyl 2-chloro-5,5,5-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)pentanoate
CID 57788347
Methyl 2-chloro-5,5,6,6,6-pentafluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoate
CID 57788373
Methyl 2-chloro-5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
CID 57788376
Methyl 2-chloro-6,6,7,7,7-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)heptanoate
CID 57788384
Methyl 2-chloro-5,5,5-trifluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)pentanoate
CID 57788409
Methyl 2-chloro-6,6,6-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
CID 57788424
Methyl 2-chloro-5,5,6,6,7,7,8,8,8-nonafluoro-2-(3,3,3-trifluoropropylsulfonyl)octanoate
CID 57788431
Methyl 2-chloro-5,5,6,6,7,7,7-heptafluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoate
CID 57788434
Methyl 2-chloro-5,5,6,6,7,7,7-heptafluoro-2-(3,3,3-trifluoropropylsulfonyl)heptanoate
CID 57788438
Methyl 6-bromo-2-chloro-5,5,6,6-tetrafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
CID 59370906

Frequently Asked Questions

What is the IUPAC name of methyl 2,5,6-trichloro-5,6,6-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate?
The IUPAC name of methyl 2,5,6-trichloro-5,6,6-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate (CID 25098909) is methyl 2,5,6-trichloro-5,6,6-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate.
What is the SMILES notation for methyl 2,5,6-trichloro-5,6,6-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate?
The canonical SMILES for methyl 2,5,6-trichloro-5,6,6-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate is COC(=O)C(Cl)(CCC(F)(Cl)C(F)(F)Cl)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of methyl 2,5,6-trichloro-5,6,6-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate?
The InChIKey is MAFWVMIVBLQXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl3F6O4S/c1-23-6(20)7(11,2-3-8(12,14)10(13,18)19)24(21,22)5-4-9(15,16)17/h2-5H2,1H3.
What are the key properties of methyl 2,5,6-trichloro-5,6,6-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate?
methyl 2,5,6-trichloro-5,6,6-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate has a molecular weight of 447.61 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5,6-trichloro-5,6,6-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate is sourced from PubChem (CID 25098909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).