methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylmethyl]but-3-enoate

C14H18O4S — CID 157254302

IUPACmethyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylmethyl]but-3-enoate
SMILESC=C(C)[C@H](CS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C14H18O4S/c1-10(2)13(14(15)18-4)9-19(16,17)12-7-5-11(3)6-8-12/h5-8,13H,1,9H2,2-4H3/t13-/m0/s1
InChIKeyPFEUUMIQIJQMEQ-ZDUSSCGKSA-N
MW282.36 g/mol
LogP2.13
Rot. Bonds5

About methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylmethyl]but-3-enoate

methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylmethyl]but-3-enoate (PubChem CID 157254302) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylmethyl]but-3-enoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylmethyl]but-3-enoate
PubChem CID157254302
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Namemethyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylmethyl]but-3-enoate
SMILESC=C(C)[C@H](CS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C14H18O4S/c1-10(2)13(14(15)18-4)9-19(16,17)12-7-5-11(3)6-8-12/h5-8,13H,1,9H2,2-4H3/t13-/m0/s1
InChIKeyPFEUUMIQIJQMEQ-ZDUSSCGKSA-N
XLogP2.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-amino-3-(4-methylphenyl)sulfonylpropan-2-ol
CID 79022105
3-(4-methylphenyl)sulfonylprop-1-en-2-yl acetate
CID 12592297
[(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
dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140
dimethyl 2-[(2R)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propyl]propanedioate
CID 102462880
methyl 2-[(4-methylphenyl)sulfonylamino]-3-oxobutanoate
CID 102140734
1-(2,2-diiodoethylsulfonyl)-4-methylbenzene
CID 10993804
2-[2-[2-[4-methyl-5-(4-methylphenyl)sulfonylpentoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 172829854
dimethyl 2-methylidene-4-(4-methylphenyl)sulfonyloxypentanedioate
CID 71512434
3-amino-4-(4-methylphenyl)sulfonylbutan-1-ol
CID 64898402
3-methoxy-2-(4-methylphenyl)sulfonyl-3-oxopropanoic acid
CID 20771567

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylmethyl]but-3-enoate?
The IUPAC name of methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylmethyl]but-3-enoate (CID 157254302) is methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylmethyl]but-3-enoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylmethyl]but-3-enoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylmethyl]but-3-enoate is C=C(C)[C@H](CS(=O)(=O)c1ccc(C)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylmethyl]but-3-enoate?
The InChIKey is PFEUUMIQIJQMEQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18O4S/c1-10(2)13(14(15)18-4)9-19(16,17)12-7-5-11(3)6-8-12/h5-8,13H,1,9H2,2-4H3/t13-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylmethyl]but-3-enoate?
methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylmethyl]but-3-enoate has a molecular weight of 282.36 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylmethyl]but-3-enoate is sourced from PubChem (CID 157254302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).