dipropyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate

C18H25ClO7S — CID 171755844

IUPACdipropyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate
SMILESCCCOC(=O)[C@@H](CC)[C@@H](OS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCCC
InChIInChI=1S/C18H25ClO7S/c1-4-11-24-17(20)15(6-3)16(18(21)25-12-5-2)26-27(22,23)14-9-7-13(19)8-10-14/h7-10,15-16H,4-6,11-12H2,1-3H3/t15-,16+/m0/s1
InChIKeyUMGFIUHTHOJVFK-JKSUJKDBSA-N
MW420.91 g/mol
LogP3.35
Rot. Bonds11

About dipropyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate

dipropyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate (PubChem CID 171755844) has the molecular formula C18H25ClO7S and a molecular weight of 420.91 g/mol. Its IUPAC name is dipropyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate.

Molecular Properties

Compound Namedipropyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate
PubChem CID171755844
Molecular FormulaC18H25ClO7S
Molecular Weight420.91 g/mol
Exact Mass420.10
IUPAC Namedipropyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate
SMILESCCCOC(=O)[C@@H](CC)[C@@H](OS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCCC
InChIInChI=1S/C18H25ClO7S/c1-4-11-24-17(20)15(6-3)16(18(21)25-12-5-2)26-27(22,23)14-9-7-13(19)8-10-14/h7-10,15-16H,4-6,11-12H2,1-3H3/t15-,16+/m0/s1
InChIKeyUMGFIUHTHOJVFK-JKSUJKDBSA-N
XLogP3.35
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.91
LogP ≤ 53.35
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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Frequently Asked Questions

What is the IUPAC name of dipropyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate?
The IUPAC name of dipropyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate (CID 171755844) is dipropyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate.
What is the SMILES notation for dipropyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate?
The canonical SMILES for dipropyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate is CCCOC(=O)[C@@H](CC)[C@@H](OS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCCC.
What is the InChIKey of dipropyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate?
The InChIKey is UMGFIUHTHOJVFK-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H25ClO7S/c1-4-11-24-17(20)15(6-3)16(18(21)25-12-5-2)26-27(22,23)14-9-7-13(19)8-10-14/h7-10,15-16H,4-6,11-12H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of dipropyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate?
dipropyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate has a molecular weight of 420.91 g/mol, XLogP of 3.35, 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-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate is sourced from PubChem (CID 171755844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).