[(2S,3S)-3-[(4-methylphenyl)sulfonylmethyl]-4-oxohexan-2-yl] acetate

C16H22O5S — CID 100989836

IUPAC[(2S,3S)-3-[(4-methylphenyl)sulfonylmethyl]-4-oxohexan-2-yl] acetate
SMILESCCC(=O)[C@@H](CS(=O)(=O)c1ccc(C)cc1)[C@H](C)OC(C)=O
InChIInChI=1S/C16H22O5S/c1-5-16(18)15(12(3)21-13(4)17)10-22(19,20)14-8-6-11(2)7-9-14/h6-9,12,15H,5,10H2,1-4H3/t12-,15-/m0/s1
InChIKeyJMDGJUOBIIZMHV-WFASDCNBSA-N
MW326.41 g/mol
LogP2.32
Rot. Bonds7

About [(2S,3S)-3-[(4-methylphenyl)sulfonylmethyl]-4-oxohexan-2-yl] acetate

[(2S,3S)-3-[(4-methylphenyl)sulfonylmethyl]-4-oxohexan-2-yl] acetate (PubChem CID 100989836) has the molecular formula C16H22O5S and a molecular weight of 326.41 g/mol. Its IUPAC name is [(2S,3S)-3-[(4-methylphenyl)sulfonylmethyl]-4-oxohexan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-3-[(4-methylphenyl)sulfonylmethyl]-4-oxohexan-2-yl] acetate
PubChem CID100989836
Molecular FormulaC16H22O5S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Name[(2S,3S)-3-[(4-methylphenyl)sulfonylmethyl]-4-oxohexan-2-yl] acetate
SMILESCCC(=O)[C@@H](CS(=O)(=O)c1ccc(C)cc1)[C@H](C)OC(C)=O
InChIInChI=1S/C16H22O5S/c1-5-16(18)15(12(3)21-13(4)17)10-22(19,20)14-8-6-11(2)7-9-14/h6-9,12,15H,5,10H2,1-4H3/t12-,15-/m0/s1
InChIKeyJMDGJUOBIIZMHV-WFASDCNBSA-N
XLogP2.32
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,3R)-3-[(4-methylphenyl)sulfonylmethyl]-4-oxohexan-2-yl] acetate
CID 100989837
[2-[(2R,3S)-3-acetyloxy-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]phenyl] acetate
CID 100989892
(2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylmethyl]heptan-4-one
CID 100989847
[(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate
CID 13261107
3-(4-methylphenyl)sulfonylprop-1-en-2-yl acetate
CID 12592297
methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylmethyl]but-3-enoate
CID 157254302
[(E)-1-(4-methylphenyl)sulfonylpent-1-en-3-yl] acetate
CID 14245590
(2R)-N,N-dimethyl-1-(4-methylphenyl)sulfonylpropan-2-amine
CID 169438793
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
(3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]hexane-2,4-diol
CID 131849424
(2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylmethyl]-1-phenylbutan-1-one
CID 100989865

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[(4-methylphenyl)sulfonylmethyl]-4-oxohexan-2-yl] acetate?
The IUPAC name of [(2S,3S)-3-[(4-methylphenyl)sulfonylmethyl]-4-oxohexan-2-yl] acetate (CID 100989836) is [(2S,3S)-3-[(4-methylphenyl)sulfonylmethyl]-4-oxohexan-2-yl] acetate.
What is the SMILES notation for [(2S,3S)-3-[(4-methylphenyl)sulfonylmethyl]-4-oxohexan-2-yl] acetate?
The canonical SMILES for [(2S,3S)-3-[(4-methylphenyl)sulfonylmethyl]-4-oxohexan-2-yl] acetate is CCC(=O)[C@@H](CS(=O)(=O)c1ccc(C)cc1)[C@H](C)OC(C)=O.
What is the InChIKey of [(2S,3S)-3-[(4-methylphenyl)sulfonylmethyl]-4-oxohexan-2-yl] acetate?
The InChIKey is JMDGJUOBIIZMHV-WFASDCNBSA-N. The full InChI is InChI=1S/C16H22O5S/c1-5-16(18)15(12(3)21-13(4)17)10-22(19,20)14-8-6-11(2)7-9-14/h6-9,12,15H,5,10H2,1-4H3/t12-,15-/m0/s1.
What are the key properties of [(2S,3S)-3-[(4-methylphenyl)sulfonylmethyl]-4-oxohexan-2-yl] acetate?
[(2S,3S)-3-[(4-methylphenyl)sulfonylmethyl]-4-oxohexan-2-yl] acetate has a molecular weight of 326.41 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[(4-methylphenyl)sulfonylmethyl]-4-oxohexan-2-yl] acetate is sourced from PubChem (CID 100989836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).