[(1R,4R)-4-methylsulfonyloxy-1,4-bis[4-(trifluoromethyl)phenyl]butyl] methanesulfonate

C20H20F6O6S2 — CID 122394942

IUPAC[(1R,4R)-4-methylsulfonyloxy-1,4-bis[4-(trifluoromethyl)phenyl]butyl] methanesulfonate
SMILESCS(=O)(=O)O[C@H](CC[C@@H](OS(C)(=O)=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F6O6S2/c1-33(27,28)31-17(13-3-7-15(8-4-13)19(21,22)23)11-12-18(32-34(2,29)30)14-5-9-16(10-6-14)20(24,25)26/h3-10,17-18H,11-12H2,1-2H3/t17-,18-/m1/s1
InChIKeyRXYBDIHSWWUANR-QZTJIDSGSA-N
MW534.50 g/mol
LogP5.24
Rot. Bonds9

About [(1R,4R)-4-methylsulfonyloxy-1,4-bis[4-(trifluoromethyl)phenyl]butyl] methanesulfonate

[(1R,4R)-4-methylsulfonyloxy-1,4-bis[4-(trifluoromethyl)phenyl]butyl] methanesulfonate (PubChem CID 122394942) has the molecular formula C20H20F6O6S2 and a molecular weight of 534.50 g/mol. Its IUPAC name is [(1R,4R)-4-methylsulfonyloxy-1,4-bis[4-(trifluoromethyl)phenyl]butyl] methanesulfonate.

Molecular Properties

Compound Name[(1R,4R)-4-methylsulfonyloxy-1,4-bis[4-(trifluoromethyl)phenyl]butyl] methanesulfonate
PubChem CID122394942
Molecular FormulaC20H20F6O6S2
Molecular Weight534.50 g/mol
Exact Mass534.06
IUPAC Name[(1R,4R)-4-methylsulfonyloxy-1,4-bis[4-(trifluoromethyl)phenyl]butyl] methanesulfonate
SMILESCS(=O)(=O)O[C@H](CC[C@@H](OS(C)(=O)=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F6O6S2/c1-33(27,28)31-17(13-3-7-15(8-4-13)19(21,22)23)11-12-18(32-34(2,29)30)14-5-9-16(10-6-14)20(24,25)26/h3-10,17-18H,11-12H2,1-2H3/t17-,18-/m1/s1
InChIKeyRXYBDIHSWWUANR-QZTJIDSGSA-N
XLogP5.24
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.50
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl] methanesulfonate
CID 87402636
1-[(1R)-1-ethylsulfonylethyl]-4-(trifluoromethyl)benzene
CID 95322532
(1S)-N,N-dimethyl-1-[4-(trifluoromethyl)phenyl]pentane-1-sulfonamide
CID 91798427
1-(4-tert-butylphenyl)ethyl methanesulfonate
CID 102620879
(2S)-2-methoxy-N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 92974659
1-[1-[di(propan-2-yloxy)methoxy]decyl]-4-(trifluoromethyl)benzene
CID 150394828
methyl 4-(3-methylsulfonyl-1-methylsulfonyloxypropyl)benzoate
CID 141461802
1-[(1S)-1-(2-methylsulfonylethylsulfanyl)ethyl]-4-(trifluoromethyl)benzene
CID 95315641
1-heptan-2-ylsulfonyl-4-(trifluoromethyl)benzene
CID 154349381
4-methoxy-1-[4-(trifluoromethyl)phenyl]butan-1-ol
CID 65091791
[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl] hydrogen sulfite
CID 59113926
1-methoxy-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 83225734

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-4-methylsulfonyloxy-1,4-bis[4-(trifluoromethyl)phenyl]butyl] methanesulfonate?
The IUPAC name of [(1R,4R)-4-methylsulfonyloxy-1,4-bis[4-(trifluoromethyl)phenyl]butyl] methanesulfonate (CID 122394942) is [(1R,4R)-4-methylsulfonyloxy-1,4-bis[4-(trifluoromethyl)phenyl]butyl] methanesulfonate.
What is the SMILES notation for [(1R,4R)-4-methylsulfonyloxy-1,4-bis[4-(trifluoromethyl)phenyl]butyl] methanesulfonate?
The canonical SMILES for [(1R,4R)-4-methylsulfonyloxy-1,4-bis[4-(trifluoromethyl)phenyl]butyl] methanesulfonate is CS(=O)(=O)O[C@H](CC[C@@H](OS(C)(=O)=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(1R,4R)-4-methylsulfonyloxy-1,4-bis[4-(trifluoromethyl)phenyl]butyl] methanesulfonate?
The InChIKey is RXYBDIHSWWUANR-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H20F6O6S2/c1-33(27,28)31-17(13-3-7-15(8-4-13)19(21,22)23)11-12-18(32-34(2,29)30)14-5-9-16(10-6-14)20(24,25)26/h3-10,17-18H,11-12H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of [(1R,4R)-4-methylsulfonyloxy-1,4-bis[4-(trifluoromethyl)phenyl]butyl] methanesulfonate?
[(1R,4R)-4-methylsulfonyloxy-1,4-bis[4-(trifluoromethyl)phenyl]butyl] methanesulfonate has a molecular weight of 534.50 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-4-methylsulfonyloxy-1,4-bis[4-(trifluoromethyl)phenyl]butyl] methanesulfonate is sourced from PubChem (CID 122394942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).