3,3-dimethyl-2-oxobutane-1-sulfonyl chloride

C6H11ClO3S — CID 115021593

IUPAC3,3-dimethyl-2-oxobutane-1-sulfonyl chloride
SMILESCC(C)(C)C(=O)CS(=O)(=O)Cl
InChIInChI=1S/C6H11ClO3S/c1-6(2,3)5(8)4-11(7,9)10/h4H2,1-3H3
InChIKeyDTFHGBXKQQYFKI-UHFFFAOYSA-N
MW198.67 g/mol
LogP1.17
Rot. Bonds2

About 3,3-dimethyl-2-oxobutane-1-sulfonyl chloride

3,3-dimethyl-2-oxobutane-1-sulfonyl chloride (PubChem CID 115021593) has the molecular formula C6H11ClO3S and a molecular weight of 198.67 g/mol. Its IUPAC name is 3,3-dimethyl-2-oxobutane-1-sulfonyl chloride.

Molecular Properties

Compound Name3,3-dimethyl-2-oxobutane-1-sulfonyl chloride
PubChem CID115021593
Molecular FormulaC6H11ClO3S
Molecular Weight198.67 g/mol
Exact Mass198.01
IUPAC Name3,3-dimethyl-2-oxobutane-1-sulfonyl chloride
SMILESCC(C)(C)C(=O)CS(=O)(=O)Cl
InChIInChI=1S/C6H11ClO3S/c1-6(2,3)5(8)4-11(7,9)10/h4H2,1-3H3
InChIKeyDTFHGBXKQQYFKI-UHFFFAOYSA-N
XLogP1.17
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.67
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,3-dimethyl-2-oxobutane-1-sulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(difluoromethylsulfonyl)-3,3-dimethylbutan-2-one
CID 58435949
3,3-dimethyl-1-(2-methylpropylsulfonyl)butan-2-one
CID 64641996
tert-butyl 2-(3,3-dimethyl-2-oxobutyl)sulfonylacetate
CID 116688131
chlorosulfonylmethyl 2,2-dimethylpropanoate
CID 135151279
2,5-dioxohexane-1,6-disulfonyl chloride
CID 22357099
praseodymium;2,2,6,6-tetramethylheptane-3,5-dione
CID 139531007
calcium 2,2,6,6-tetramethylheptane-3,5-dione
CID 21192278
2,2,6,6-tetramethyl-5-methylideneheptan-3-one
CID 89173069
CID 87503019
CID 87503019
oxovanadium;bis(2,2,6,6-tetramethylheptane-3,5-dione)
CID 88830247
calcium;hydride;2,2,6,6-tetramethylheptane-3,5-dione
CID 173276240
2,2-dimethyl-6-methylsulfonylhexan-3-one
CID 61057918

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-oxobutane-1-sulfonyl chloride?
The IUPAC name of 3,3-dimethyl-2-oxobutane-1-sulfonyl chloride (CID 115021593) is 3,3-dimethyl-2-oxobutane-1-sulfonyl chloride.
What is the SMILES notation for 3,3-dimethyl-2-oxobutane-1-sulfonyl chloride?
The canonical SMILES for 3,3-dimethyl-2-oxobutane-1-sulfonyl chloride is CC(C)(C)C(=O)CS(=O)(=O)Cl.
What is the InChIKey of 3,3-dimethyl-2-oxobutane-1-sulfonyl chloride?
The InChIKey is DTFHGBXKQQYFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO3S/c1-6(2,3)5(8)4-11(7,9)10/h4H2,1-3H3.
What are the key properties of 3,3-dimethyl-2-oxobutane-1-sulfonyl chloride?
3,3-dimethyl-2-oxobutane-1-sulfonyl chloride has a molecular weight of 198.67 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-oxobutane-1-sulfonyl chloride is sourced from PubChem (CID 115021593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).