dipropan-2-yl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate

C18H26O7S — CID 171755867

IUPACdipropan-2-yl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate
SMILESCC[C@H](C(=O)OC(C)C)[C@@H](OS(=O)(=O)c1ccccc1)C(=O)OC(C)C
InChIInChI=1S/C18H26O7S/c1-6-15(17(19)23-12(2)3)16(18(20)24-13(4)5)25-26(21,22)14-10-8-7-9-11-14/h7-13,15-16H,6H2,1-5H3/t15-,16+/m0/s1
InChIKeyFEBNRBOLUWSTQU-JKSUJKDBSA-N
MW386.47 g/mol
LogP2.69
Rot. Bonds9

About dipropan-2-yl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate

dipropan-2-yl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate (PubChem CID 171755867) has the molecular formula C18H26O7S and a molecular weight of 386.47 g/mol. Its IUPAC name is dipropan-2-yl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate.

Molecular Properties

Compound Namedipropan-2-yl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate
PubChem CID171755867
Molecular FormulaC18H26O7S
Molecular Weight386.47 g/mol
Exact Mass386.14
IUPAC Namedipropan-2-yl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate
SMILESCC[C@H](C(=O)OC(C)C)[C@@H](OS(=O)(=O)c1ccccc1)C(=O)OC(C)C
InChIInChI=1S/C18H26O7S/c1-6-15(17(19)23-12(2)3)16(18(20)24-13(4)5)25-26(21,22)14-10-8-7-9-11-14/h7-13,15-16H,6H2,1-5H3/t15-,16+/m0/s1
InChIKeyFEBNRBOLUWSTQU-JKSUJKDBSA-N
XLogP2.69
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Iwhnycbsqrnzmv-pwsuyjocsa-
CID 15512758
Bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-(4-methylphenyl)sulfonyloxybutanedioate
CID 87671336
Ethyl 2-(benzenesulfonyloxy)-2-methyl-3-oxobutanoate
CID 132531052
dimethyl (2S,3R)-2-acetyloxy-3-(3-phenylsulfanylprop-2-ynyl)butanedioate
CID 134871056
ethyl (2S)-2-(benzenesulfonyloxy)-2-methyl-3-oxobutanoate
CID 162401099
(5,5-Dimethyl-2-oxotetrahydro-3-furanyl)methyl benzenesulfonate
CID 45266879
diethyl (2S,3S)-2-hydroxy-3-(4-methylphenyl)sulfonyloxybutanedioate
CID 10067066
1-O-ethyl 4-O-(2-methylpropyl) (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyloxybutanedioate
CID 10097580
Methyl (2S,3S)-3-Methyl-2-(tosyloxy)pentanoate
CID 10424879
Tert-butyl 4-(benzenesulfonyloxy)-3-oxobutanoate
CID 13390693
Ethyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate
CID 14008484
1,4-Dimethyl 2-[(4-methylbenzenesulfonyl)oxy]butanedioate
CID 15506020

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate?
The IUPAC name of dipropan-2-yl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate (CID 171755867) is dipropan-2-yl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate.
What is the SMILES notation for dipropan-2-yl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate?
The canonical SMILES for dipropan-2-yl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate is CC[C@H](C(=O)OC(C)C)[C@@H](OS(=O)(=O)c1ccccc1)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate?
The InChIKey is FEBNRBOLUWSTQU-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H26O7S/c1-6-15(17(19)23-12(2)3)16(18(20)24-13(4)5)25-26(21,22)14-10-8-7-9-11-14/h7-13,15-16H,6H2,1-5H3/t15-,16+/m0/s1.
What are the key properties of dipropan-2-yl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate?
dipropan-2-yl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate has a molecular weight of 386.47 g/mol, XLogP of 2.69, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate is sourced from PubChem (CID 171755867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).