[2-[(2R,3S)-3-acetyloxy-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]phenyl] acetate

C22H24O7S — CID 100989892

IUPAC[2-[(2R,3S)-3-acetyloxy-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)[C@H](CS(=O)(=O)c1ccc(C)cc1)[C@H](C)OC(C)=O
InChIInChI=1S/C22H24O7S/c1-14-9-11-18(12-10-14)30(26,27)13-20(15(2)28-16(3)23)22(25)19-7-5-6-8-21(19)29-17(4)24/h5-12,15,20H,13H2,1-4H3/t15-,20+/m0/s1
InChIKeyZPEOAHNVUODJLJ-MGPUTAFESA-N
MW432.49 g/mol
LogP3.14
Rot. Bonds8

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

[2-[(2R,3S)-3-acetyloxy-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]phenyl] acetate (PubChem CID 100989892) has the molecular formula C22H24O7S and a molecular weight of 432.49 g/mol. Its IUPAC name is [2-[(2R,3S)-3-acetyloxy-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[(2R,3S)-3-acetyloxy-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]phenyl] acetate
PubChem CID100989892
Molecular FormulaC22H24O7S
Molecular Weight432.49 g/mol
Exact Mass432.12
IUPAC Name[2-[(2R,3S)-3-acetyloxy-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)[C@H](CS(=O)(=O)c1ccc(C)cc1)[C@H](C)OC(C)=O
InChIInChI=1S/C22H24O7S/c1-14-9-11-18(12-10-14)30(26,27)13-20(15(2)28-16(3)23)22(25)19-7-5-6-8-21(19)29-17(4)24/h5-12,15,20H,13H2,1-4H3/t15-,20+/m0/s1
InChIKeyZPEOAHNVUODJLJ-MGPUTAFESA-N
XLogP3.14
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S)-3-[(4-methylphenyl)sulfonylmethyl]-4-oxohexan-2-yl] acetate
CID 100989836
[(2S,3R)-3-[(4-methylphenyl)sulfonylmethyl]-4-oxohexan-2-yl] acetate
CID 100989837
(2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylmethyl]-1-phenylbutan-1-one
CID 100989865
[(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate
CID 13261107
methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylmethyl]but-3-enoate
CID 157254302
1-(2,2-diiodoethylsulfonyl)-4-methylbenzene
CID 10993804
[2-[3-(4-methylphenyl)prop-2-enoyl]phenyl] acetate
CID 2795085
[2-(2-hydroxyacetyl)phenyl] acetate
CID 101117820
zinc;bis(2-acetyloxybenzoate);dihydrate
CID 139063518
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1-[4-(2-methylpropanoyl)phenyl]propan-1-one
CID 139307124
1-(diethylamino)ethyl 2-acetyloxybenzoate
CID 3014546

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,3S)-3-acetyloxy-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]phenyl] acetate?
The IUPAC name of [2-[(2R,3S)-3-acetyloxy-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]phenyl] acetate (CID 100989892) is [2-[(2R,3S)-3-acetyloxy-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]phenyl] acetate.
What is the SMILES notation for [2-[(2R,3S)-3-acetyloxy-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]phenyl] acetate?
The canonical SMILES for [2-[(2R,3S)-3-acetyloxy-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)[C@H](CS(=O)(=O)c1ccc(C)cc1)[C@H](C)OC(C)=O.
What is the InChIKey of [2-[(2R,3S)-3-acetyloxy-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]phenyl] acetate?
The InChIKey is ZPEOAHNVUODJLJ-MGPUTAFESA-N. The full InChI is InChI=1S/C22H24O7S/c1-14-9-11-18(12-10-14)30(26,27)13-20(15(2)28-16(3)23)22(25)19-7-5-6-8-21(19)29-17(4)24/h5-12,15,20H,13H2,1-4H3/t15-,20+/m0/s1.
What are the key properties of [2-[(2R,3S)-3-acetyloxy-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]phenyl] acetate?
[2-[(2R,3S)-3-acetyloxy-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]phenyl] acetate has a molecular weight of 432.49 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,3S)-3-acetyloxy-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]phenyl] acetate is sourced from PubChem (CID 100989892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).