[4-[(2S)-2-(4-methylphenyl)sulfonyloxypropanoyl]oxyphenyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate

C26H26O10S2 — CID 130471415

IUPAC[4-[(2S)-2-(4-methylphenyl)sulfonyloxypropanoyl]oxyphenyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
SMILESCc1ccc(S(=O)(=O)O[C@@H](C)C(=O)Oc2ccc(OC(=O)[C@H](C)OS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C26H26O10S2/c1-17-5-13-23(14-6-17)37(29,30)35-19(3)25(27)33-21-9-11-22(12-10-21)34-26(28)20(4)36-38(31,32)24-15-7-18(2)8-16-24/h5-16,19-20H,1-4H3/t19-,20-/m0/s1
InChIKeyXFMGWUKGHCDTMD-PMACEKPBSA-N
MW562.62 g/mol
LogP3.70
Rot. Bonds10

About [4-[(2S)-2-(4-methylphenyl)sulfonyloxypropanoyl]oxyphenyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate

[4-[(2S)-2-(4-methylphenyl)sulfonyloxypropanoyl]oxyphenyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate (PubChem CID 130471415) has the molecular formula C26H26O10S2 and a molecular weight of 562.62 g/mol. Its IUPAC name is [4-[(2S)-2-(4-methylphenyl)sulfonyloxypropanoyl]oxyphenyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate.

Molecular Properties

Compound Name[4-[(2S)-2-(4-methylphenyl)sulfonyloxypropanoyl]oxyphenyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
PubChem CID130471415
Molecular FormulaC26H26O10S2
Molecular Weight562.62 g/mol
Exact Mass562.10
IUPAC Name[4-[(2S)-2-(4-methylphenyl)sulfonyloxypropanoyl]oxyphenyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
SMILESCc1ccc(S(=O)(=O)O[C@@H](C)C(=O)Oc2ccc(OC(=O)[C@H](C)OS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C26H26O10S2/c1-17-5-13-23(14-6-17)37(29,30)35-19(3)25(27)33-21-9-11-22(12-10-21)34-26(28)20(4)36-38(31,32)24-15-7-18(2)8-16-24/h5-16,19-20H,1-4H3/t19-,20-/m0/s1
InChIKeyXFMGWUKGHCDTMD-PMACEKPBSA-N
XLogP3.70
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.62
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291
butyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 71351650
propyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 138738498
[4-[1-(4-methylphenyl)sulfonyloxyethyl]phenyl] acetate
CID 175443884
benzhydryl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 14402818
(2,5-dioxopyrrolidin-1-yl) (2R)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 89371565
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
methyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate
CID 15506021
(2-deuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate
CID 10444469
[(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate
CID 13261107
1-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
CID 150596154

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(4-methylphenyl)sulfonyloxypropanoyl]oxyphenyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate?
The IUPAC name of [4-[(2S)-2-(4-methylphenyl)sulfonyloxypropanoyl]oxyphenyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate (CID 130471415) is [4-[(2S)-2-(4-methylphenyl)sulfonyloxypropanoyl]oxyphenyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate.
What is the SMILES notation for [4-[(2S)-2-(4-methylphenyl)sulfonyloxypropanoyl]oxyphenyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate?
The canonical SMILES for [4-[(2S)-2-(4-methylphenyl)sulfonyloxypropanoyl]oxyphenyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate is Cc1ccc(S(=O)(=O)O[C@@H](C)C(=O)Oc2ccc(OC(=O)[C@H](C)OS(=O)(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of [4-[(2S)-2-(4-methylphenyl)sulfonyloxypropanoyl]oxyphenyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate?
The InChIKey is XFMGWUKGHCDTMD-PMACEKPBSA-N. The full InChI is InChI=1S/C26H26O10S2/c1-17-5-13-23(14-6-17)37(29,30)35-19(3)25(27)33-21-9-11-22(12-10-21)34-26(28)20(4)36-38(31,32)24-15-7-18(2)8-16-24/h5-16,19-20H,1-4H3/t19-,20-/m0/s1.
What are the key properties of [4-[(2S)-2-(4-methylphenyl)sulfonyloxypropanoyl]oxyphenyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate?
[4-[(2S)-2-(4-methylphenyl)sulfonyloxypropanoyl]oxyphenyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate has a molecular weight of 562.62 g/mol, XLogP of 3.70, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-(4-methylphenyl)sulfonyloxypropanoyl]oxyphenyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate is sourced from PubChem (CID 130471415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).