[4-(benzenesulfonyl)phenyl]methyl 2-methylprop-2-enoate

C17H16O4S — CID 101049518

IUPAC[4-(benzenesulfonyl)phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H16O4S/c1-13(2)17(18)21-12-14-8-10-16(11-9-14)22(19,20)15-6-4-3-5-7-15/h3-11H,1,12H2,2H3
InChIKeyORZQMJWYQPHUPX-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.14
Rot. Bonds5

About [4-(benzenesulfonyl)phenyl]methyl 2-methylprop-2-enoate

[4-(benzenesulfonyl)phenyl]methyl 2-methylprop-2-enoate (PubChem CID 101049518) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is [4-(benzenesulfonyl)phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)phenyl]methyl 2-methylprop-2-enoate
PubChem CID101049518
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Name[4-(benzenesulfonyl)phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H16O4S/c1-13(2)17(18)21-12-14-8-10-16(11-9-14)22(19,20)15-6-4-3-5-7-15/h3-11H,1,12H2,2H3
InChIKeyORZQMJWYQPHUPX-UHFFFAOYSA-N
XLogP3.14
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.14
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

[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]sulfonylphenyl]methyl 2-methylprop-2-enoate
CID 156621377
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
benzyl 2-methylprop-2-enoate;butane
CID 174907722
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019
(4-benzoylphenyl)methyl 2-methylprop-2-enoate
CID 140797450
benzyl 2-methylprop-2-enoate;prop-2-enamide
CID 174871125
[4-[4-(2-methylprop-2-enoyloxymethyl)-N-(4-phenylphenyl)anilino]phenyl]methyl 2-methylprop-2-enoate
CID 59832811
benzene-1,3-dicarboxylic acid;benzyl 2-methylprop-2-enoate
CID 70522984
benzyl 2-methylprop-2-enoate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate
CID 158265907
[4-(2-hydroxyethyl)phenyl]methyl 2-methylprop-2-enoate
CID 139641232
2-[4-[(E)-2-[4-(benzenesulfonyl)phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 19020041
benzyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 20574609

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)phenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [4-(benzenesulfonyl)phenyl]methyl 2-methylprop-2-enoate (CID 101049518) is [4-(benzenesulfonyl)phenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [4-(benzenesulfonyl)phenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [4-(benzenesulfonyl)phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [4-(benzenesulfonyl)phenyl]methyl 2-methylprop-2-enoate?
The InChIKey is ORZQMJWYQPHUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4S/c1-13(2)17(18)21-12-14-8-10-16(11-9-14)22(19,20)15-6-4-3-5-7-15/h3-11H,1,12H2,2H3.
What are the key properties of [4-(benzenesulfonyl)phenyl]methyl 2-methylprop-2-enoate?
[4-(benzenesulfonyl)phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 316.38 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 101049518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).