[4-[(2R,3R)-3-acetyloxy-2-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]butanoyl]phenyl] acetate

C23H26O7S2 — CID 10983647

IUPAC[4-[(2R,3R)-3-acetyloxy-2-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]butanoyl]phenyl] acetate
SMILESCSC([C@@H](C(=O)c1ccc(OC(C)=O)cc1)[C@@H](C)OC(C)=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H26O7S2/c1-14-6-12-20(13-7-14)32(27,28)23(31-5)21(15(2)29-16(3)24)22(26)18-8-10-19(11-9-18)30-17(4)25/h6-13,15,21,23H,1-5H3/t15-,21-,23?/m1/s1
InChIKeyMKTQWNRHAOFBLF-FLSDUMPPSA-N
MW478.59 g/mol
LogP3.83
Rot. Bonds9

About [4-[(2R,3R)-3-acetyloxy-2-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]butanoyl]phenyl] acetate

[4-[(2R,3R)-3-acetyloxy-2-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]butanoyl]phenyl] acetate (PubChem CID 10983647) has the molecular formula C23H26O7S2 and a molecular weight of 478.59 g/mol. Its IUPAC name is [4-[(2R,3R)-3-acetyloxy-2-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]butanoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(2R,3R)-3-acetyloxy-2-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]butanoyl]phenyl] acetate
PubChem CID10983647
Molecular FormulaC23H26O7S2
Molecular Weight478.59 g/mol
Exact Mass478.11
IUPAC Name[4-[(2R,3R)-3-acetyloxy-2-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]butanoyl]phenyl] acetate
SMILESCSC([C@@H](C(=O)c1ccc(OC(C)=O)cc1)[C@@H](C)OC(C)=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H26O7S2/c1-14-6-12-20(13-7-14)32(27,28)23(31-5)21(15(2)29-16(3)24)22(26)18-8-10-19(11-9-18)30-17(4)25/h6-13,15,21,23H,1-5H3/t15-,21-,23?/m1/s1
InChIKeyMKTQWNRHAOFBLF-FLSDUMPPSA-N
XLogP3.83
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-(4-methylphenyl)sulfonyloxyethyl]phenyl] acetate
CID 175443884
[(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate
CID 13261107
2-hydroxy-1-(4-methylphenyl)-2-methylsulfanylethanone
CID 130122073
(4-methylphenyl) acetate;zinc
CID 159589232
[4-(2-acetyloxy-2-phenylacetyl)phenyl] acetate
CID 11266944
2-methyl-1-[4-(3-oxobutan-2-ylsulfonyl)phenyl]propan-1-one
CID 82164962
[2-[(2R,3S)-3-acetyloxy-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]phenyl] acetate
CID 100989892
[4-[(2S)-2-(4-methylphenyl)sulfonyloxypropanoyl]oxyphenyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 130471415
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
CID 7807565
[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl] acetate
CID 177425846
[4-[[(4-acetyloxyphenyl)-(4-methylphenyl)methoxy]-(4-methylphenyl)methyl]phenyl] acetate
CID 22925936
[(2S,3R)-3-[(4-methylphenyl)sulfonylmethyl]-4-oxohexan-2-yl] acetate
CID 100989837

Frequently Asked Questions

What is the IUPAC name of [4-[(2R,3R)-3-acetyloxy-2-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]butanoyl]phenyl] acetate?
The IUPAC name of [4-[(2R,3R)-3-acetyloxy-2-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]butanoyl]phenyl] acetate (CID 10983647) is [4-[(2R,3R)-3-acetyloxy-2-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]butanoyl]phenyl] acetate.
What is the SMILES notation for [4-[(2R,3R)-3-acetyloxy-2-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]butanoyl]phenyl] acetate?
The canonical SMILES for [4-[(2R,3R)-3-acetyloxy-2-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]butanoyl]phenyl] acetate is CSC([C@@H](C(=O)c1ccc(OC(C)=O)cc1)[C@@H](C)OC(C)=O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[(2R,3R)-3-acetyloxy-2-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]butanoyl]phenyl] acetate?
The InChIKey is MKTQWNRHAOFBLF-FLSDUMPPSA-N. The full InChI is InChI=1S/C23H26O7S2/c1-14-6-12-20(13-7-14)32(27,28)23(31-5)21(15(2)29-16(3)24)22(26)18-8-10-19(11-9-18)30-17(4)25/h6-13,15,21,23H,1-5H3/t15-,21-,23?/m1/s1.
What are the key properties of [4-[(2R,3R)-3-acetyloxy-2-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]butanoyl]phenyl] acetate?
[4-[(2R,3R)-3-acetyloxy-2-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]butanoyl]phenyl] acetate has a molecular weight of 478.59 g/mol, XLogP of 3.83, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R,3R)-3-acetyloxy-2-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]butanoyl]phenyl] acetate is sourced from PubChem (CID 10983647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).