ethyl 3-(3-propan-2-ylsulfonylphenyl)prop-2-enoate

C14H18O4S — CID 169480983

IUPACethyl 3-(3-propan-2-ylsulfonylphenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cccc(S(=O)(=O)C(C)C)c1
InChIInChI=1S/C14H18O4S/c1-4-18-14(15)9-8-12-6-5-7-13(10-12)19(16,17)11(2)3/h5-11H,4H2,1-3H3
InChIKeyFXPFPUVIUCNROW-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.44
Rot. Bonds5

About ethyl 3-(3-propan-2-ylsulfonylphenyl)prop-2-enoate

ethyl 3-(3-propan-2-ylsulfonylphenyl)prop-2-enoate (PubChem CID 169480983) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is ethyl 3-(3-propan-2-ylsulfonylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(3-propan-2-ylsulfonylphenyl)prop-2-enoate
PubChem CID169480983
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Nameethyl 3-(3-propan-2-ylsulfonylphenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cccc(S(=O)(=O)C(C)C)c1
InChIInChI=1S/C14H18O4S/c1-4-18-14(15)9-8-12-6-5-7-13(10-12)19(16,17)11(2)3/h5-11H,4H2,1-3H3
InChIKeyFXPFPUVIUCNROW-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[3-(difluoromethyl)phenyl]prop-2-enoate
CID 58767963
ethyl 3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoate
CID 77199749
ethyl (E)-3-(3-formylphenyl)prop-2-enoate
CID 11310219
4-(3-propan-2-ylsulfonylphenyl)but-3-enamide
CID 170798733
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
4-(3-propan-2-ylsulfonylphenyl)but-3-enoic acid
CID 170484361
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
ethyl 3-[3-[4-(aminomethyl)phenyl]phenyl]prop-2-enoate
CID 174410498
3-(3-propan-2-ylsulfonylphenyl)prop-2-ene-1-thiol
CID 169455982
ethyl (E)-3-(3,5-diphenylphenyl)prop-2-enoate
CID 22557638
methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 54092134

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-propan-2-ylsulfonylphenyl)prop-2-enoate?
The IUPAC name of ethyl 3-(3-propan-2-ylsulfonylphenyl)prop-2-enoate (CID 169480983) is ethyl 3-(3-propan-2-ylsulfonylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(3-propan-2-ylsulfonylphenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(3-propan-2-ylsulfonylphenyl)prop-2-enoate is CCOC(=O)C=Cc1cccc(S(=O)(=O)C(C)C)c1.
What is the InChIKey of ethyl 3-(3-propan-2-ylsulfonylphenyl)prop-2-enoate?
The InChIKey is FXPFPUVIUCNROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-4-18-14(15)9-8-12-6-5-7-13(10-12)19(16,17)11(2)3/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 3-(3-propan-2-ylsulfonylphenyl)prop-2-enoate?
ethyl 3-(3-propan-2-ylsulfonylphenyl)prop-2-enoate has a molecular weight of 282.36 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-propan-2-ylsulfonylphenyl)prop-2-enoate is sourced from PubChem (CID 169480983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).