(4,4,4-trifluoro-3-methylbutyl) methanesulfonate

C6H11F3O3S — CID 59707008

IUPAC(4,4,4-trifluoro-3-methylbutyl) methanesulfonate
SMILESCC(CCOS(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C6H11F3O3S/c1-5(6(7,8)9)3-4-12-13(2,10)11/h5H,3-4H2,1-2H3
InChIKeyBHYPVOAIXAJVJU-UHFFFAOYSA-N
MW220.21 g/mol
LogP1.55
Rot. Bonds4

About (4,4,4-trifluoro-3-methylbutyl) methanesulfonate

(4,4,4-trifluoro-3-methylbutyl) methanesulfonate (PubChem CID 59707008) has the molecular formula C6H11F3O3S and a molecular weight of 220.21 g/mol. Its IUPAC name is (4,4,4-trifluoro-3-methylbutyl) methanesulfonate.

Molecular Properties

Compound Name(4,4,4-trifluoro-3-methylbutyl) methanesulfonate
PubChem CID59707008
Molecular FormulaC6H11F3O3S
Molecular Weight220.21 g/mol
Exact Mass220.04
IUPAC Name(4,4,4-trifluoro-3-methylbutyl) methanesulfonate
SMILESCC(CCOS(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C6H11F3O3S/c1-5(6(7,8)9)3-4-12-13(2,10)11/h5H,3-4H2,1-2H3
InChIKeyBHYPVOAIXAJVJU-UHFFFAOYSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.21
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Methylbutyl methanesulfonate
CID 21336698
Butyl Trifluoromethanesulfonate
CID 10921660
Methanesulfonic acid, trifluoro-, 2-methylpropyl ester
CID 639197
(3,3-Difluorocyclobutyl)methyl methanesulfonate
CID 58223412
1-Cyclopropyl-2,2,2-trifluoroethyl methanesulfonate
CID 89765477
4,4,4-Trifluorobutyl methanesulfonate
CID 22725681
(2S)-2-Methylbutyl methanesulfonate
CID 15698189
3,3-Difluoro-2,2-dimethylbutyl methanesulfonate
CID 125424359
3,3,4,4-Tetrafluorobutyl methanesulfonate
CID 138990971
[(2S)-2-methylpentyl] trifluoromethanesulfonate
CID 11009874
[(2R)-2-methylbutyl] methanesulfonate
CID 87635202
3,3-Dimethylbutyl trifluoromethanesulfonate
CID 11333771

Frequently Asked Questions

What is the IUPAC name of (4,4,4-trifluoro-3-methylbutyl) methanesulfonate?
The IUPAC name of (4,4,4-trifluoro-3-methylbutyl) methanesulfonate (CID 59707008) is (4,4,4-trifluoro-3-methylbutyl) methanesulfonate.
What is the SMILES notation for (4,4,4-trifluoro-3-methylbutyl) methanesulfonate?
The canonical SMILES for (4,4,4-trifluoro-3-methylbutyl) methanesulfonate is CC(CCOS(C)(=O)=O)C(F)(F)F.
What is the InChIKey of (4,4,4-trifluoro-3-methylbutyl) methanesulfonate?
The InChIKey is BHYPVOAIXAJVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3O3S/c1-5(6(7,8)9)3-4-12-13(2,10)11/h5H,3-4H2,1-2H3.
What are the key properties of (4,4,4-trifluoro-3-methylbutyl) methanesulfonate?
(4,4,4-trifluoro-3-methylbutyl) methanesulfonate has a molecular weight of 220.21 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,4-trifluoro-3-methylbutyl) methanesulfonate is sourced from PubChem (CID 59707008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).