1-(difluoromethylsulfonyl)-3,3-dimethylbutan-2-one

C7H12F2O3S — CID 58435949

IUPAC1-(difluoromethylsulfonyl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CS(=O)(=O)C(F)F
InChIInChI=1S/C7H12F2O3S/c1-7(2,3)5(10)4-13(11,12)6(8)9/h6H,4H2,1-3H3
InChIKeyJNVLVKCFBOZRSF-UHFFFAOYSA-N
MW214.23 g/mol
LogP1.24
Rot. Bonds3

About 1-(difluoromethylsulfonyl)-3,3-dimethylbutan-2-one

1-(difluoromethylsulfonyl)-3,3-dimethylbutan-2-one (PubChem CID 58435949) has the molecular formula C7H12F2O3S and a molecular weight of 214.23 g/mol. Its IUPAC name is 1-(difluoromethylsulfonyl)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(difluoromethylsulfonyl)-3,3-dimethylbutan-2-one
PubChem CID58435949
Molecular FormulaC7H12F2O3S
Molecular Weight214.23 g/mol
Exact Mass214.05
IUPAC Name1-(difluoromethylsulfonyl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CS(=O)(=O)C(F)F
InChIInChI=1S/C7H12F2O3S/c1-7(2,3)5(10)4-13(11,12)6(8)9/h6H,4H2,1-3H3
InChIKeyJNVLVKCFBOZRSF-UHFFFAOYSA-N
XLogP1.24
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-2-oxobutane-1-sulfonyl chloride
CID 115021593
3,3-dimethyl-1-(2-methylpropylsulfonyl)butan-2-one
CID 64641996
tert-butyl 2-(3,3-dimethyl-2-oxobutyl)sulfonylacetate
CID 116688131
4,4-dimethyl-1-propan-2-ylsulfonylpentan-3-one
CID 167554026
3,3-dimethyl-1-propan-2-yloxybutan-2-one
CID 43798828
6,6,6-trifluoro-2,2-dimethyl-5-(trifluoromethyl)hexan-3-one
CID 166927504
calcium 2,2,6,6-tetramethylheptane-3,5-dione
CID 21192278
praseodymium;2,2,6,6-tetramethylheptane-3,5-dione
CID 139531007
5-hydroxy-2,2,8,8-tetramethylnonane-3,7-dione
CID 90394412
3,3-dimethyl-1-(2-propan-2-yloxyethoxy)butan-2-one
CID 43799168
tert-butyl difluoromethanesulfonate
CID 175837942
CID 87503019
CID 87503019

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfonyl)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(difluoromethylsulfonyl)-3,3-dimethylbutan-2-one (CID 58435949) is 1-(difluoromethylsulfonyl)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(difluoromethylsulfonyl)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(difluoromethylsulfonyl)-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)CS(=O)(=O)C(F)F.
What is the InChIKey of 1-(difluoromethylsulfonyl)-3,3-dimethylbutan-2-one?
The InChIKey is JNVLVKCFBOZRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O3S/c1-7(2,3)5(10)4-13(11,12)6(8)9/h6H,4H2,1-3H3.
What are the key properties of 1-(difluoromethylsulfonyl)-3,3-dimethylbutan-2-one?
1-(difluoromethylsulfonyl)-3,3-dimethylbutan-2-one has a molecular weight of 214.23 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfonyl)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 58435949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).