ethyl 3-chlorosulfonyloxy-2,2-dimethylbutanoate

C8H15ClO5S — CID 135339215

IUPACethyl 3-chlorosulfonyloxy-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)C(C)OS(=O)(=O)Cl
InChIInChI=1S/C8H15ClO5S/c1-5-13-7(10)8(3,4)6(2)14-15(9,11)12/h6H,5H2,1-4H3
InChIKeyLWHZWDOLVLYGHI-UHFFFAOYSA-N
MW258.72 g/mol
LogP1.46
Rot. Bonds5

About ethyl 3-chlorosulfonyloxy-2,2-dimethylbutanoate

ethyl 3-chlorosulfonyloxy-2,2-dimethylbutanoate (PubChem CID 135339215) has the molecular formula C8H15ClO5S and a molecular weight of 258.72 g/mol. Its IUPAC name is ethyl 3-chlorosulfonyloxy-2,2-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 3-chlorosulfonyloxy-2,2-dimethylbutanoate
PubChem CID135339215
Molecular FormulaC8H15ClO5S
Molecular Weight258.72 g/mol
Exact Mass258.03
IUPAC Nameethyl 3-chlorosulfonyloxy-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)C(C)OS(=O)(=O)Cl
InChIInChI=1S/C8H15ClO5S/c1-5-13-7(10)8(3,4)6(2)14-15(9,11)12/h6H,5H2,1-4H3
InChIKeyLWHZWDOLVLYGHI-UHFFFAOYSA-N
XLogP1.46
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[3-(4-ethoxy-3,3-dimethyl-4-oxobutan-2-yl)oxysulfonylpropylsulfonyloxy]-2,2-dimethylbutanoate
CID 88862917
ethyl 2-chlorosulfonyloxypropanoate
CID 22404718
ethyl 3-chlorosulfonyloxy-2,2-dimethyl-4-phenylbutanoate
CID 135339077
diethyl 2,2,3-trimethylpentanedioate
CID 13244610
ethyl (3R)-3-hydroxy-2,2,4-trimethylpentanoate
CID 3246222
4-ethoxy-2,3,3-trimethyl-4-oxobutanoic acid
CID 22889431
ethyl 2-[(2S)-butan-2-yl]sulfonyl-2-methylpropanoate
CID 59253287
ethyl 3-[carbamoyl-(4-carbamoylcyclohexyl)amino]oxysulfonyloxy-2,2-dimethylbutanoate
CID 137436596
diethyl 3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-2,2,5,5-tetramethylhexanedioate
CID 141254947
diethyl 2-[(2R)-butan-2-yl]-2-chloropropanedioate
CID 640280
ethyl 2,2,4-trimethyl-3-oxohexanoate
CID 63717246
ethyl 5-hydroxy-3-methoxy-2,2,4-trimethylpentanoate
CID 175336768

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chlorosulfonyloxy-2,2-dimethylbutanoate?
The IUPAC name of ethyl 3-chlorosulfonyloxy-2,2-dimethylbutanoate (CID 135339215) is ethyl 3-chlorosulfonyloxy-2,2-dimethylbutanoate.
What is the SMILES notation for ethyl 3-chlorosulfonyloxy-2,2-dimethylbutanoate?
The canonical SMILES for ethyl 3-chlorosulfonyloxy-2,2-dimethylbutanoate is CCOC(=O)C(C)(C)C(C)OS(=O)(=O)Cl.
What is the InChIKey of ethyl 3-chlorosulfonyloxy-2,2-dimethylbutanoate?
The InChIKey is LWHZWDOLVLYGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO5S/c1-5-13-7(10)8(3,4)6(2)14-15(9,11)12/h6H,5H2,1-4H3.
What are the key properties of ethyl 3-chlorosulfonyloxy-2,2-dimethylbutanoate?
ethyl 3-chlorosulfonyloxy-2,2-dimethylbutanoate has a molecular weight of 258.72 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chlorosulfonyloxy-2,2-dimethylbutanoate is sourced from PubChem (CID 135339215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).