methyl 2-(4,4-difluorocyclohexyl)-2-fluoro-2-(3,3,3-trifluoropropylsulfonyl)acetate

C12H16F6O4S — CID 59378319

IUPACmethyl 2-(4,4-difluorocyclohexyl)-2-fluoro-2-(3,3,3-trifluoropropylsulfonyl)acetate
SMILESCOC(=O)C(F)(C1CCC(F)(F)CC1)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C12H16F6O4S/c1-22-9(19)12(18,8-2-4-10(13,14)5-3-8)23(20,21)7-6-11(15,16)17/h8H,2-7H2,1H3
InChIKeyRVWLWYMIAZPCJB-UHFFFAOYSA-N
MW370.31 g/mol
LogP3.02
Rot. Bonds5

About methyl 2-(4,4-difluorocyclohexyl)-2-fluoro-2-(3,3,3-trifluoropropylsulfonyl)acetate

methyl 2-(4,4-difluorocyclohexyl)-2-fluoro-2-(3,3,3-trifluoropropylsulfonyl)acetate (PubChem CID 59378319) has the molecular formula C12H16F6O4S and a molecular weight of 370.31 g/mol. Its IUPAC name is methyl 2-(4,4-difluorocyclohexyl)-2-fluoro-2-(3,3,3-trifluoropropylsulfonyl)acetate.

Molecular Properties

Compound Namemethyl 2-(4,4-difluorocyclohexyl)-2-fluoro-2-(3,3,3-trifluoropropylsulfonyl)acetate
PubChem CID59378319
Molecular FormulaC12H16F6O4S
Molecular Weight370.31 g/mol
Exact Mass370.07
IUPAC Namemethyl 2-(4,4-difluorocyclohexyl)-2-fluoro-2-(3,3,3-trifluoropropylsulfonyl)acetate
SMILESCOC(=O)C(F)(C1CCC(F)(F)CC1)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C12H16F6O4S/c1-22-9(19)12(18,8-2-4-10(13,14)5-3-8)23(20,21)7-6-11(15,16)17/h8H,2-7H2,1H3
InChIKeyRVWLWYMIAZPCJB-UHFFFAOYSA-N
XLogP3.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,4-difluorocyclohexyl)-2-fluoro-2-(3,3,3-trifluoropropylsulfonyl)acetate?
The IUPAC name of methyl 2-(4,4-difluorocyclohexyl)-2-fluoro-2-(3,3,3-trifluoropropylsulfonyl)acetate (CID 59378319) is methyl 2-(4,4-difluorocyclohexyl)-2-fluoro-2-(3,3,3-trifluoropropylsulfonyl)acetate.
What is the SMILES notation for methyl 2-(4,4-difluorocyclohexyl)-2-fluoro-2-(3,3,3-trifluoropropylsulfonyl)acetate?
The canonical SMILES for methyl 2-(4,4-difluorocyclohexyl)-2-fluoro-2-(3,3,3-trifluoropropylsulfonyl)acetate is COC(=O)C(F)(C1CCC(F)(F)CC1)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of methyl 2-(4,4-difluorocyclohexyl)-2-fluoro-2-(3,3,3-trifluoropropylsulfonyl)acetate?
The InChIKey is RVWLWYMIAZPCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F6O4S/c1-22-9(19)12(18,8-2-4-10(13,14)5-3-8)23(20,21)7-6-11(15,16)17/h8H,2-7H2,1H3.
What are the key properties of methyl 2-(4,4-difluorocyclohexyl)-2-fluoro-2-(3,3,3-trifluoropropylsulfonyl)acetate?
methyl 2-(4,4-difluorocyclohexyl)-2-fluoro-2-(3,3,3-trifluoropropylsulfonyl)acetate has a molecular weight of 370.31 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,4-difluorocyclohexyl)-2-fluoro-2-(3,3,3-trifluoropropylsulfonyl)acetate is sourced from PubChem (CID 59378319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).