benzyl 2-[(S)-(4-methylphenyl)sulfinyl]prop-2-enoate

C17H16O3S — CID 11098612

IUPACbenzyl 2-[(S)-(4-methylphenyl)sulfinyl]prop-2-enoate
SMILESC=C(C(=O)OCc1ccccc1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C17H16O3S/c1-13-8-10-16(11-9-13)21(19)14(2)17(18)20-12-15-6-4-3-5-7-15/h3-11H,2,12H2,1H3/t21-/m1/s1
InChIKeyATEPPUHFVLFQEG-OAQYLSRUSA-N
MW300.38 g/mol
LogP3.36
Rot. Bonds5

About benzyl 2-[(S)-(4-methylphenyl)sulfinyl]prop-2-enoate

benzyl 2-[(S)-(4-methylphenyl)sulfinyl]prop-2-enoate (PubChem CID 11098612) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is benzyl 2-[(S)-(4-methylphenyl)sulfinyl]prop-2-enoate.

Molecular Properties

Compound Namebenzyl 2-[(S)-(4-methylphenyl)sulfinyl]prop-2-enoate
PubChem CID11098612
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Namebenzyl 2-[(S)-(4-methylphenyl)sulfinyl]prop-2-enoate
SMILESC=C(C(=O)OCc1ccccc1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C17H16O3S/c1-13-8-10-16(11-9-13)21(19)14(2)17(18)20-12-15-6-4-3-5-7-15/h3-11H,2,12H2,1H3/t21-/m1/s1
InChIKeyATEPPUHFVLFQEG-OAQYLSRUSA-N
XLogP3.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.36
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

Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
Benzoic acid, 4,4'-sulfonylbis-, 1,1'-dibutyl ester
CID 77592
Dimethyl 4,4'-sulphonyldibenzoate
CID 77583
4-(Isopropylsulfonyl)benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1300413
(2,5-Dimethylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 24980822
ethyl (2E,4Z)-5-hydroxy-5-phenyl-2-phenylsulfanylpenta-2,4-dienoate
CID 54733812
Methyl 4-[({3-[(4-methylphenyl)sulfonyl]propanoyl}oxy)methyl]benzoate
CID 1303299
3-(4-methylsulfinylphenyl)-4-phenyl-2H-furan-5-one
CID 9948196
4-[4-(methylsulfinyl)phenyl]-3-phenylfuran-2-(5H)-one
CID 44411662
3-[4-[(S)-methylsulfinyl]phenyl]-4-phenyl-2H-furan-5-one
CID 67288784
Benzyl 2-octylsulfinylacetate
CID 479450
Benzyl S-phenyl thiocarbonate
CID 3653998

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(S)-(4-methylphenyl)sulfinyl]prop-2-enoate?
The IUPAC name of benzyl 2-[(S)-(4-methylphenyl)sulfinyl]prop-2-enoate (CID 11098612) is benzyl 2-[(S)-(4-methylphenyl)sulfinyl]prop-2-enoate.
What is the SMILES notation for benzyl 2-[(S)-(4-methylphenyl)sulfinyl]prop-2-enoate?
The canonical SMILES for benzyl 2-[(S)-(4-methylphenyl)sulfinyl]prop-2-enoate is C=C(C(=O)OCc1ccccc1)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of benzyl 2-[(S)-(4-methylphenyl)sulfinyl]prop-2-enoate?
The InChIKey is ATEPPUHFVLFQEG-OAQYLSRUSA-N. The full InChI is InChI=1S/C17H16O3S/c1-13-8-10-16(11-9-13)21(19)14(2)17(18)20-12-15-6-4-3-5-7-15/h3-11H,2,12H2,1H3/t21-/m1/s1.
What are the key properties of benzyl 2-[(S)-(4-methylphenyl)sulfinyl]prop-2-enoate?
benzyl 2-[(S)-(4-methylphenyl)sulfinyl]prop-2-enoate has a molecular weight of 300.38 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(S)-(4-methylphenyl)sulfinyl]prop-2-enoate is sourced from PubChem (CID 11098612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).