1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanone

C20H26F4O4S — CID 58144797

IUPAC1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanone
SMILESCC(C)S(=O)(=O)CC1CCC(C(=O)Cc2cccc(OC(F)(F)C(F)F)c2)CC1
InChIInChI=1S/C20H26F4O4S/c1-13(2)29(26,27)12-14-6-8-16(9-7-14)18(25)11-15-4-3-5-17(10-15)28-20(23,24)19(21)22/h3-5,10,13-14,16,19H,6-9,11-12H2,1-2H3
InChIKeyRGOGMTKVJNBVIX-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.66
Rot. Bonds9

About 1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanone

1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanone (PubChem CID 58144797) has the molecular formula C20H26F4O4S and a molecular weight of 438.48 g/mol. Its IUPAC name is 1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanone
PubChem CID58144797
Molecular FormulaC20H26F4O4S
Molecular Weight438.48 g/mol
Exact Mass438.15
IUPAC Name1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanone
SMILESCC(C)S(=O)(=O)CC1CCC(C(=O)Cc2cccc(OC(F)(F)C(F)F)c2)CC1
InChIInChI=1S/C20H26F4O4S/c1-13(2)29(26,27)12-14-6-8-16(9-7-14)18(25)11-15-4-3-5-17(10-15)28-20(23,24)19(21)22/h3-5,10,13-14,16,19H,6-9,11-12H2,1-2H3
InChIKeyRGOGMTKVJNBVIX-UHFFFAOYSA-N
XLogP4.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanone?
The IUPAC name of 1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanone (CID 58144797) is 1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanone?
The canonical SMILES for 1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanone is CC(C)S(=O)(=O)CC1CCC(C(=O)Cc2cccc(OC(F)(F)C(F)F)c2)CC1.
What is the InChIKey of 1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanone?
The InChIKey is RGOGMTKVJNBVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F4O4S/c1-13(2)29(26,27)12-14-6-8-16(9-7-14)18(25)11-15-4-3-5-17(10-15)28-20(23,24)19(21)22/h3-5,10,13-14,16,19H,6-9,11-12H2,1-2H3.
What are the key properties of 1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanone?
1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanone has a molecular weight of 438.48 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanone is sourced from PubChem (CID 58144797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).