[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methyl methanesulfonate

C15H19F3O6S2 — CID 118432583

IUPAC[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methyl methanesulfonate
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(COS(C)(=O)=O)C1
InChIInChI=1S/C15H19F3O6S2/c1-14(6-7-23-12(9-14)10-24-25(2,19)20)26(21,22)13-5-3-4-11(8-13)15(16,17)18/h3-5,8,12H,6-7,9-10H2,1-2H3
InChIKeyNQTHIEVTOPKRKP-UHFFFAOYSA-N
MW416.44 g/mol
LogP2.39
Rot. Bonds5

About [4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methyl methanesulfonate

[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methyl methanesulfonate (PubChem CID 118432583) has the molecular formula C15H19F3O6S2 and a molecular weight of 416.44 g/mol. Its IUPAC name is [4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methyl methanesulfonate
PubChem CID118432583
Molecular FormulaC15H19F3O6S2
Molecular Weight416.44 g/mol
Exact Mass416.06
IUPAC Name[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methyl methanesulfonate
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(COS(C)(=O)=O)C1
InChIInChI=1S/C15H19F3O6S2/c1-14(6-7-23-12(9-14)10-24-25(2,19)20)26(21,22)13-5-3-4-11(8-13)15(16,17)18/h3-5,8,12H,6-7,9-10H2,1-2H3
InChIKeyNQTHIEVTOPKRKP-UHFFFAOYSA-N
XLogP2.39
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.39
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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Frequently Asked Questions

What is the IUPAC name of [4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methyl methanesulfonate?
The IUPAC name of [4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methyl methanesulfonate (CID 118432583) is [4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methyl methanesulfonate.
What is the SMILES notation for [4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methyl methanesulfonate?
The canonical SMILES for [4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methyl methanesulfonate is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(COS(C)(=O)=O)C1.
What is the InChIKey of [4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methyl methanesulfonate?
The InChIKey is NQTHIEVTOPKRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O6S2/c1-14(6-7-23-12(9-14)10-24-25(2,19)20)26(21,22)13-5-3-4-11(8-13)15(16,17)18/h3-5,8,12H,6-7,9-10H2,1-2H3.
What are the key properties of [4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methyl methanesulfonate?
[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methyl methanesulfonate has a molecular weight of 416.44 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methyl methanesulfonate is sourced from PubChem (CID 118432583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).