tert-butyl (E)-3-[4-(4-methylphenyl)sulfinylphenyl]prop-2-enoate

C20H22O3S — CID 102146153

IUPACtert-butyl (E)-3-[4-(4-methylphenyl)sulfinylphenyl]prop-2-enoate
SMILESCc1ccc(S(=O)c2ccc(/C=C/C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C20H22O3S/c1-15-5-10-17(11-6-15)24(22)18-12-7-16(8-13-18)9-14-19(21)23-20(2,3)4/h5-14H,1-4H3/b14-9+
InChIKeySLHOHICWIVANEL-NTEUORMPSA-N
MW342.46 g/mol
LogP4.52
Rot. Bonds4

About tert-butyl (E)-3-[4-(4-methylphenyl)sulfinylphenyl]prop-2-enoate

tert-butyl (E)-3-[4-(4-methylphenyl)sulfinylphenyl]prop-2-enoate (PubChem CID 102146153) has the molecular formula C20H22O3S and a molecular weight of 342.46 g/mol. Its IUPAC name is tert-butyl (E)-3-[4-(4-methylphenyl)sulfinylphenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[4-(4-methylphenyl)sulfinylphenyl]prop-2-enoate
PubChem CID102146153
Molecular FormulaC20H22O3S
Molecular Weight342.46 g/mol
Exact Mass342.13
IUPAC Nametert-butyl (E)-3-[4-(4-methylphenyl)sulfinylphenyl]prop-2-enoate
SMILESCc1ccc(S(=O)c2ccc(/C=C/C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C20H22O3S/c1-15-5-10-17(11-6-15)24(22)18-12-7-16(8-13-18)9-14-19(21)23-20(2,3)4/h5-14H,1-4H3/b14-9+
InChIKeySLHOHICWIVANEL-NTEUORMPSA-N
XLogP4.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
2-hydroxypropan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate
CID 141366675
tert-butyl 3-(4-formylphenyl)prop-2-enoate
CID 54147604
tert-butyl 3-[4-(4-hydroxyphenyl)phenyl]prop-2-enoate
CID 151965214
tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate
CID 101415549
tert-butyl (E)-3-(3,5-dimethylphenyl)prop-2-enoate
CID 42640542
tert-butyl 3-(4-cyanophenyl)prop-2-enoate
CID 66690910
tert-butyl 3-[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 141348637
tert-butyl (E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoate
CID 89400379
tert-butyl (E)-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 130331817
ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate
CID 123696763

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[4-(4-methylphenyl)sulfinylphenyl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[4-(4-methylphenyl)sulfinylphenyl]prop-2-enoate (CID 102146153) is tert-butyl (E)-3-[4-(4-methylphenyl)sulfinylphenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[4-(4-methylphenyl)sulfinylphenyl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[4-(4-methylphenyl)sulfinylphenyl]prop-2-enoate is Cc1ccc(S(=O)c2ccc(/C=C/C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl (E)-3-[4-(4-methylphenyl)sulfinylphenyl]prop-2-enoate?
The InChIKey is SLHOHICWIVANEL-NTEUORMPSA-N. The full InChI is InChI=1S/C20H22O3S/c1-15-5-10-17(11-6-15)24(22)18-12-7-16(8-13-18)9-14-19(21)23-20(2,3)4/h5-14H,1-4H3/b14-9+.
What are the key properties of tert-butyl (E)-3-[4-(4-methylphenyl)sulfinylphenyl]prop-2-enoate?
tert-butyl (E)-3-[4-(4-methylphenyl)sulfinylphenyl]prop-2-enoate has a molecular weight of 342.46 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[4-(4-methylphenyl)sulfinylphenyl]prop-2-enoate is sourced from PubChem (CID 102146153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).