(3,3-difluoro-2,2-dimethylbutyl) methanesulfonate

C7H14F2O3S — CID 125424359

IUPAC(3,3-difluoro-2,2-dimethylbutyl) methanesulfonate
SMILESCC(F)(F)C(C)(C)COS(C)(=O)=O
InChIInChI=1S/C7H14F2O3S/c1-6(2,7(3,8)9)5-12-13(4,10)11/h5H2,1-4H3
InChIKeyMUMRBBLRCRKMHM-UHFFFAOYSA-N
MW216.25 g/mol
LogP1.64
Rot. Bonds4

About (3,3-difluoro-2,2-dimethylbutyl) methanesulfonate

(3,3-difluoro-2,2-dimethylbutyl) methanesulfonate (PubChem CID 125424359) has the molecular formula C7H14F2O3S and a molecular weight of 216.25 g/mol. Its IUPAC name is (3,3-difluoro-2,2-dimethylbutyl) methanesulfonate.

Molecular Properties

Compound Name(3,3-difluoro-2,2-dimethylbutyl) methanesulfonate
PubChem CID125424359
Molecular FormulaC7H14F2O3S
Molecular Weight216.25 g/mol
Exact Mass216.06
IUPAC Name(3,3-difluoro-2,2-dimethylbutyl) methanesulfonate
SMILESCC(F)(F)C(C)(C)COS(C)(=O)=O
InChIInChI=1S/C7H14F2O3S/c1-6(2,7(3,8)9)5-12-13(4,10)11/h5H2,1-4H3
InChIKeyMUMRBBLRCRKMHM-UHFFFAOYSA-N
XLogP1.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.25
LogP ≤ 51.64
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

4,4,4-Trifluorobutyl methanesulfonate
CID 22725681
3,3-Dimethylbutyl trifluoromethanesulfonate
CID 11333771
2-Methylbutyl trifluoromethanesulfonate
CID 13352147
2,2-Dimethylpropyl trifluoromethanesulfonate
CID 15696281
3,3-Dimethylbutan-2-yl trifluoromethanesulfonate
CID 59590860
4,4,4-Trifluoro-3-methylbutyl methanesulfonate
CID 59707008
Trifluoromethanesulfonic acid isopentyl ester
CID 86161690
4,4,4-Trifluoro-2,2-dimethylbutyl methanesulfonate
CID 86619659
(1-(Trifluoromethyl)cyclopropyl)methyl methanesulfonate
CID 86649942
Methanesulfonic acid 3,3,3-trifluoro-2-methyl-2-trifluoromethylpropyl ester
CID 86661654
3,3-Difluorobutyl methanesulfonate
CID 86666298
(1-(Trifluoromethyl)cyclobutyl)methyl methanesulfonate
CID 87404994

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoro-2,2-dimethylbutyl) methanesulfonate?
The IUPAC name of (3,3-difluoro-2,2-dimethylbutyl) methanesulfonate (CID 125424359) is (3,3-difluoro-2,2-dimethylbutyl) methanesulfonate.
What is the SMILES notation for (3,3-difluoro-2,2-dimethylbutyl) methanesulfonate?
The canonical SMILES for (3,3-difluoro-2,2-dimethylbutyl) methanesulfonate is CC(F)(F)C(C)(C)COS(C)(=O)=O.
What is the InChIKey of (3,3-difluoro-2,2-dimethylbutyl) methanesulfonate?
The InChIKey is MUMRBBLRCRKMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F2O3S/c1-6(2,7(3,8)9)5-12-13(4,10)11/h5H2,1-4H3.
What are the key properties of (3,3-difluoro-2,2-dimethylbutyl) methanesulfonate?
(3,3-difluoro-2,2-dimethylbutyl) methanesulfonate has a molecular weight of 216.25 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoro-2,2-dimethylbutyl) methanesulfonate is sourced from PubChem (CID 125424359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).