3-(4-methylphenyl)sulfonylprop-1-en-2-yl acetate

C12H14O4S — CID 12592297

IUPAC3-(4-methylphenyl)sulfonylprop-1-en-2-yl acetate
SMILESC=C(CS(=O)(=O)c1ccc(C)cc1)OC(C)=O
InChIInChI=1S/C12H14O4S/c1-9-4-6-12(7-5-9)17(14,15)8-10(2)16-11(3)13/h4-7H,2,8H2,1,3H3
InChIKeyISYQLKRTJUUUEC-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.85
Rot. Bonds4

About 3-(4-methylphenyl)sulfonylprop-1-en-2-yl acetate

3-(4-methylphenyl)sulfonylprop-1-en-2-yl acetate (PubChem CID 12592297) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonylprop-1-en-2-yl acetate.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonylprop-1-en-2-yl acetate
PubChem CID12592297
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name3-(4-methylphenyl)sulfonylprop-1-en-2-yl acetate
SMILESC=C(CS(=O)(=O)c1ccc(C)cc1)OC(C)=O
InChIInChI=1S/C12H14O4S/c1-9-4-6-12(7-5-9)17(14,15)8-10(2)16-11(3)13/h4-7H,2,8H2,1,3H3
InChIKeyISYQLKRTJUUUEC-UHFFFAOYSA-N
XLogP1.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)sulfonylacetyl bromide
CID 71420756
2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoic acid;bis(prop-1-ene)
CID 144994130
1-(4-methylphenyl)sulfonylhex-5-en-2-one
CID 71446085
2-[2-[2-[2-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyloxy]ethoxy]ethoxy]ethoxy]ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
CID 118650308
3-(4-methylphenyl)sulfonyl-2-oxopropanal
CID 174250948
1-(4-methylphenyl)sulfonylpropan-2-ylidenehydrazine
CID 71437493
10-(2-methylprop-2-enoyloxy)decyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
CID 150357429
4-methyl-3-[(4-methylphenyl)sulfonylmethyl]pent-3-en-1-ol
CID 54078765
[(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
methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylmethyl]but-3-enoate
CID 157254302
1-[2-(benzenesulfonyl)prop-2-enylsulfonyl]-4-methylbenzene
CID 40578886

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonylprop-1-en-2-yl acetate?
The IUPAC name of 3-(4-methylphenyl)sulfonylprop-1-en-2-yl acetate (CID 12592297) is 3-(4-methylphenyl)sulfonylprop-1-en-2-yl acetate.
What is the SMILES notation for 3-(4-methylphenyl)sulfonylprop-1-en-2-yl acetate?
The canonical SMILES for 3-(4-methylphenyl)sulfonylprop-1-en-2-yl acetate is C=C(CS(=O)(=O)c1ccc(C)cc1)OC(C)=O.
What is the InChIKey of 3-(4-methylphenyl)sulfonylprop-1-en-2-yl acetate?
The InChIKey is ISYQLKRTJUUUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-9-4-6-12(7-5-9)17(14,15)8-10(2)16-11(3)13/h4-7H,2,8H2,1,3H3.
What are the key properties of 3-(4-methylphenyl)sulfonylprop-1-en-2-yl acetate?
3-(4-methylphenyl)sulfonylprop-1-en-2-yl acetate has a molecular weight of 254.31 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonylprop-1-en-2-yl acetate is sourced from PubChem (CID 12592297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).