dipropyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate

C18H26O7S — CID 171755863

IUPACdipropyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate
SMILESCCCOC(=O)[C@@H](CC)[C@@H](OS(=O)(=O)c1ccccc1)C(=O)OCCC
InChIInChI=1S/C18H26O7S/c1-4-12-23-17(19)15(6-3)16(18(20)24-13-5-2)25-26(21,22)14-10-8-7-9-11-14/h7-11,15-16H,4-6,12-13H2,1-3H3/t15-,16+/m0/s1
InChIKeyYMAVPUVKVJFBLT-JKSUJKDBSA-N
MW386.47 g/mol
LogP2.69
Rot. Bonds11

About dipropyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate

dipropyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate (PubChem CID 171755863) has the molecular formula C18H26O7S and a molecular weight of 386.47 g/mol. Its IUPAC name is dipropyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate.

Molecular Properties

Compound Namedipropyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate
PubChem CID171755863
Molecular FormulaC18H26O7S
Molecular Weight386.47 g/mol
Exact Mass386.14
IUPAC Namedipropyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate
SMILESCCCOC(=O)[C@@H](CC)[C@@H](OS(=O)(=O)c1ccccc1)C(=O)OCCC
InChIInChI=1S/C18H26O7S/c1-4-12-23-17(19)15(6-3)16(18(20)24-13-5-2)25-26(21,22)14-10-8-7-9-11-14/h7-11,15-16H,4-6,12-13H2,1-3H3/t15-,16+/m0/s1
InChIKeyYMAVPUVKVJFBLT-JKSUJKDBSA-N
XLogP2.69
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
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 dipropyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate?
The IUPAC name of dipropyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate (CID 171755863) is dipropyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate.
What is the SMILES notation for dipropyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate?
The canonical SMILES for dipropyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate is CCCOC(=O)[C@@H](CC)[C@@H](OS(=O)(=O)c1ccccc1)C(=O)OCCC.
What is the InChIKey of dipropyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate?
The InChIKey is YMAVPUVKVJFBLT-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H26O7S/c1-4-12-23-17(19)15(6-3)16(18(20)24-13-5-2)25-26(21,22)14-10-8-7-9-11-14/h7-11,15-16H,4-6,12-13H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of dipropyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate?
dipropyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate has a molecular weight of 386.47 g/mol, XLogP of 2.69, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate is sourced from PubChem (CID 171755863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).