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

C11H15ClF6O4S — CID 25098877

IUPACmethyl 2-chloro-6,6,6-trifluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
SMILESCOC(=O)C(Cl)(CCC(C)C(F)(F)F)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C11H15ClF6O4S/c1-7(11(16,17)18)3-4-9(12,8(19)22-2)23(20,21)6-5-10(13,14)15/h7H,3-6H2,1-2H3
InChIKeyZHKFUNPNUMZNPW-UHFFFAOYSA-N
MW392.75 g/mol
LogP3.44
Rot. Bonds7

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

methyl 2-chloro-6,6,6-trifluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate (PubChem CID 25098877) has the molecular formula C11H15ClF6O4S and a molecular weight of 392.75 g/mol. Its IUPAC name is methyl 2-chloro-6,6,6-trifluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate.

Molecular Properties

Compound Namemethyl 2-chloro-6,6,6-trifluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
PubChem CID25098877
Molecular FormulaC11H15ClF6O4S
Molecular Weight392.75 g/mol
Exact Mass392.03
IUPAC Namemethyl 2-chloro-6,6,6-trifluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
SMILESCOC(=O)C(Cl)(CCC(C)C(F)(F)F)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C11H15ClF6O4S/c1-7(11(16,17)18)3-4-9(12,8(19)22-2)23(20,21)6-5-10(13,14)15/h7H,3-6H2,1-2H3
InChIKeyZHKFUNPNUMZNPW-UHFFFAOYSA-N
XLogP3.44
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.75
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 25098909
CID 25098909
CID 57788340
CID 57788340
CID 57788347
CID 57788347
CID 57788366
CID 57788366
CID 57788368
CID 57788368
CID 57788373
CID 57788373
CID 57788376
CID 57788376
CID 57788384
CID 57788384
CID 57788395
CID 57788395
CID 57788409
CID 57788409
CID 57788424
CID 57788424
CID 57788431
CID 57788431

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-6,6,6-trifluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate?
The IUPAC name of methyl 2-chloro-6,6,6-trifluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate (CID 25098877) is methyl 2-chloro-6,6,6-trifluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate.
What is the SMILES notation for methyl 2-chloro-6,6,6-trifluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate?
The canonical SMILES for methyl 2-chloro-6,6,6-trifluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate is COC(=O)C(Cl)(CCC(C)C(F)(F)F)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of methyl 2-chloro-6,6,6-trifluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate?
The InChIKey is ZHKFUNPNUMZNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClF6O4S/c1-7(11(16,17)18)3-4-9(12,8(19)22-2)23(20,21)6-5-10(13,14)15/h7H,3-6H2,1-2H3.
What are the key properties of methyl 2-chloro-6,6,6-trifluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate?
methyl 2-chloro-6,6,6-trifluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate has a molecular weight of 392.75 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6,6,6-trifluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate is sourced from PubChem (CID 25098877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).