[(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-4-oxobutyl] 2-[(R)-(4-methylphenyl)sulfinyl]acetate

C21H24O7S2 — CID 10766066

IUPAC[(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-4-oxobutyl] 2-[(R)-(4-methylphenyl)sulfinyl]acetate
SMILESCc1ccc([S@](=O)CC(=O)OC[C@H](CC=O)COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H24O7S2/c1-16-3-7-19(8-4-16)29(24)15-21(23)27-13-18(11-12-22)14-28-30(25,26)20-9-5-17(2)6-10-20/h3-10,12,18H,11,13-15H2,1-2H3/t18-,29+/m0/s1
InChIKeyIJDINMJMLWEMCC-RBSBEOHCSA-N
MW452.55 g/mol
LogP2.56
Rot. Bonds11

About [(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-4-oxobutyl] 2-[(R)-(4-methylphenyl)sulfinyl]acetate

[(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-4-oxobutyl] 2-[(R)-(4-methylphenyl)sulfinyl]acetate (PubChem CID 10766066) has the molecular formula C21H24O7S2 and a molecular weight of 452.55 g/mol. Its IUPAC name is [(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-4-oxobutyl] 2-[(R)-(4-methylphenyl)sulfinyl]acetate.

Molecular Properties

Compound Name[(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-4-oxobutyl] 2-[(R)-(4-methylphenyl)sulfinyl]acetate
PubChem CID10766066
Molecular FormulaC21H24O7S2
Molecular Weight452.55 g/mol
Exact Mass452.10
IUPAC Name[(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-4-oxobutyl] 2-[(R)-(4-methylphenyl)sulfinyl]acetate
SMILESCc1ccc([S@](=O)CC(=O)OC[C@H](CC=O)COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H24O7S2/c1-16-3-7-19(8-4-16)29(24)15-21(23)27-13-18(11-12-22)14-28-30(25,26)20-9-5-17(2)6-10-20/h3-10,12,18H,11,13-15H2,1-2H3/t18-,29+/m0/s1
InChIKeyIJDINMJMLWEMCC-RBSBEOHCSA-N
XLogP2.56
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
[(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]hex-5-enyl] acetate
CID 58923582
methyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate
CID 10751029
[(Z,2R)-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate
CID 10084502
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate
CID 88663681
[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate
CID 71772462
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
CID 137363706
[(Z,2S,3S)-3-chloro-2-hydroxyoct-5-enyl] 4-methylbenzenesulfonate
CID 141478983
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium
CID 59915616
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-4-oxobutyl] 2-[(R)-(4-methylphenyl)sulfinyl]acetate?
The IUPAC name of [(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-4-oxobutyl] 2-[(R)-(4-methylphenyl)sulfinyl]acetate (CID 10766066) is [(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-4-oxobutyl] 2-[(R)-(4-methylphenyl)sulfinyl]acetate.
What is the SMILES notation for [(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-4-oxobutyl] 2-[(R)-(4-methylphenyl)sulfinyl]acetate?
The canonical SMILES for [(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-4-oxobutyl] 2-[(R)-(4-methylphenyl)sulfinyl]acetate is Cc1ccc([S@](=O)CC(=O)OC[C@H](CC=O)COS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-4-oxobutyl] 2-[(R)-(4-methylphenyl)sulfinyl]acetate?
The InChIKey is IJDINMJMLWEMCC-RBSBEOHCSA-N. The full InChI is InChI=1S/C21H24O7S2/c1-16-3-7-19(8-4-16)29(24)15-21(23)27-13-18(11-12-22)14-28-30(25,26)20-9-5-17(2)6-10-20/h3-10,12,18H,11,13-15H2,1-2H3/t18-,29+/m0/s1.
What are the key properties of [(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-4-oxobutyl] 2-[(R)-(4-methylphenyl)sulfinyl]acetate?
[(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-4-oxobutyl] 2-[(R)-(4-methylphenyl)sulfinyl]acetate has a molecular weight of 452.55 g/mol, XLogP of 2.56, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-4-oxobutyl] 2-[(R)-(4-methylphenyl)sulfinyl]acetate is sourced from PubChem (CID 10766066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).