[(2R)-4-[(1R)-1-chloropropyl]sulfonyloxy-3,3-dimethyl-1-oxobutan-2-yl] acetate

C11H19ClO6S — CID 140533862

IUPAC[(2R)-4-[(1R)-1-chloropropyl]sulfonyloxy-3,3-dimethyl-1-oxobutan-2-yl] acetate
SMILESCC[C@@H](Cl)S(=O)(=O)OCC(C)(C)[C@H](C=O)OC(C)=O
InChIInChI=1S/C11H19ClO6S/c1-5-10(12)19(15,16)17-7-11(3,4)9(6-13)18-8(2)14/h6,9-10H,5,7H2,1-4H3/t9-,10-/m0/s1
InChIKeyPHOSXTKODOIGNW-UWVGGRQHSA-N
MW314.79 g/mol
LogP1.46
Rot. Bonds8

About [(2R)-4-[(1R)-1-chloropropyl]sulfonyloxy-3,3-dimethyl-1-oxobutan-2-yl] acetate

[(2R)-4-[(1R)-1-chloropropyl]sulfonyloxy-3,3-dimethyl-1-oxobutan-2-yl] acetate (PubChem CID 140533862) has the molecular formula C11H19ClO6S and a molecular weight of 314.79 g/mol. Its IUPAC name is [(2R)-4-[(1R)-1-chloropropyl]sulfonyloxy-3,3-dimethyl-1-oxobutan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-4-[(1R)-1-chloropropyl]sulfonyloxy-3,3-dimethyl-1-oxobutan-2-yl] acetate
PubChem CID140533862
Molecular FormulaC11H19ClO6S
Molecular Weight314.79 g/mol
Exact Mass314.06
IUPAC Name[(2R)-4-[(1R)-1-chloropropyl]sulfonyloxy-3,3-dimethyl-1-oxobutan-2-yl] acetate
SMILESCC[C@@H](Cl)S(=O)(=O)OCC(C)(C)[C@H](C=O)OC(C)=O
InChIInChI=1S/C11H19ClO6S/c1-5-10(12)19(15,16)17-7-11(3,4)9(6-13)18-8(2)14/h6,9-10H,5,7H2,1-4H3/t9-,10-/m0/s1
InChIKeyPHOSXTKODOIGNW-UWVGGRQHSA-N
XLogP1.46
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-5-(1-chloropropylsulfonyloxy)-4,4-dimethylpent-1-en-3-yl] acetate
CID 87366293
3,3-dimethylpentan-2-yl acetate
CID 55253134
(1-acetyloxy-2-formylbutyl) acetate
CID 87820245
[(2S)-1-chloro-3-oxopropan-2-yl] acetate
CID 87405340
4,4-dimethylpent-1-en-3-yl acetate
CID 12593030
lithium;2-chloro-3-oxobutanal;hydride
CID 173414321
(2-acetyloxy-1,2-dichloroethyl) acetate
CID 536148
[(2R,3S,4R,5S)-3,4,5-triacetyloxy-5-methyl-1-oxoheptan-2-yl] acetate
CID 87127209
2-acetyloxy-1,1-difluorobutane-1-sulfonic acid
CID 129070755
[(3S,4R,5S)-4-acetyloxy-5-amino-2-iodoheptan-3-yl] acetate
CID 88576389
1-silylpropyl acetate
CID 173180610
1-hydroxypropyl acetate
CID 21275092

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[(1R)-1-chloropropyl]sulfonyloxy-3,3-dimethyl-1-oxobutan-2-yl] acetate?
The IUPAC name of [(2R)-4-[(1R)-1-chloropropyl]sulfonyloxy-3,3-dimethyl-1-oxobutan-2-yl] acetate (CID 140533862) is [(2R)-4-[(1R)-1-chloropropyl]sulfonyloxy-3,3-dimethyl-1-oxobutan-2-yl] acetate.
What is the SMILES notation for [(2R)-4-[(1R)-1-chloropropyl]sulfonyloxy-3,3-dimethyl-1-oxobutan-2-yl] acetate?
The canonical SMILES for [(2R)-4-[(1R)-1-chloropropyl]sulfonyloxy-3,3-dimethyl-1-oxobutan-2-yl] acetate is CC[C@@H](Cl)S(=O)(=O)OCC(C)(C)[C@H](C=O)OC(C)=O.
What is the InChIKey of [(2R)-4-[(1R)-1-chloropropyl]sulfonyloxy-3,3-dimethyl-1-oxobutan-2-yl] acetate?
The InChIKey is PHOSXTKODOIGNW-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H19ClO6S/c1-5-10(12)19(15,16)17-7-11(3,4)9(6-13)18-8(2)14/h6,9-10H,5,7H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of [(2R)-4-[(1R)-1-chloropropyl]sulfonyloxy-3,3-dimethyl-1-oxobutan-2-yl] acetate?
[(2R)-4-[(1R)-1-chloropropyl]sulfonyloxy-3,3-dimethyl-1-oxobutan-2-yl] acetate has a molecular weight of 314.79 g/mol, XLogP of 1.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[(1R)-1-chloropropyl]sulfonyloxy-3,3-dimethyl-1-oxobutan-2-yl] acetate is sourced from PubChem (CID 140533862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).