benzhydryl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate

C23H22O5S — CID 14402818

IUPACbenzhydryl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
SMILESCc1ccc(S(=O)(=O)O[C@@H](C)C(=O)OC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H22O5S/c1-17-13-15-21(16-14-17)29(25,26)28-18(2)23(24)27-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16,18,22H,1-2H3/t18-/m0/s1
InChIKeyBZXLBJHZGMBWIO-SFHVURJKSA-N
MW410.49 g/mol
LogP4.42
Rot. Bonds7

About benzhydryl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate

benzhydryl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate (PubChem CID 14402818) has the molecular formula C23H22O5S and a molecular weight of 410.49 g/mol. Its IUPAC name is benzhydryl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate.

Molecular Properties

Compound Namebenzhydryl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
PubChem CID14402818
Molecular FormulaC23H22O5S
Molecular Weight410.49 g/mol
Exact Mass410.12
IUPAC Namebenzhydryl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
SMILESCc1ccc(S(=O)(=O)O[C@@H](C)C(=O)OC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H22O5S/c1-17-13-15-21(16-14-17)29(25,26)28-18(2)23(24)27-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16,18,22H,1-2H3/t18-/m0/s1
InChIKeyBZXLBJHZGMBWIO-SFHVURJKSA-N
XLogP4.42
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
[4-[(2S)-2-(4-methylphenyl)sulfonyloxypropanoyl]oxyphenyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 130471415
[(1S)-2-amino-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate;sulfane
CID 159412825
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291
propyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 138738498
butyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 71351650
trimethylsilyl 2-(benzenesulfonyloxy)propanoate
CID 88550747
[(S)-(4-methylphenyl)-phenylmethyl] acetate
CID 40534934
(2,5-dioxopyrrolidin-1-yl) (2R)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 89371565
benzhydryl 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4043289
[(4-methylphenyl)-phenylmethyl] phenyl carbonate
CID 23655369
[(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate
CID 13261107

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate?
The IUPAC name of benzhydryl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate (CID 14402818) is benzhydryl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate.
What is the SMILES notation for benzhydryl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate?
The canonical SMILES for benzhydryl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate is Cc1ccc(S(=O)(=O)O[C@@H](C)C(=O)OC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzhydryl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate?
The InChIKey is BZXLBJHZGMBWIO-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22O5S/c1-17-13-15-21(16-14-17)29(25,26)28-18(2)23(24)27-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16,18,22H,1-2H3/t18-/m0/s1.
What are the key properties of benzhydryl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate?
benzhydryl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate has a molecular weight of 410.49 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate is sourced from PubChem (CID 14402818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).