benzyl 2-(benzenesulfonylmethyl)prop-2-enoate

C17H16O4S — CID 138971099

IUPACbenzyl 2-(benzenesulfonylmethyl)prop-2-enoate
SMILESC=C(CS(=O)(=O)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H16O4S/c1-14(13-22(19,20)16-10-6-3-7-11-16)17(18)21-12-15-8-4-2-5-9-15/h2-11H,1,12-13H2
InChIKeyLLGBWETUMLAAAD-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.76
Rot. Bonds6

About benzyl 2-(benzenesulfonylmethyl)prop-2-enoate

benzyl 2-(benzenesulfonylmethyl)prop-2-enoate (PubChem CID 138971099) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is benzyl 2-(benzenesulfonylmethyl)prop-2-enoate.

Molecular Properties

Compound Namebenzyl 2-(benzenesulfonylmethyl)prop-2-enoate
PubChem CID138971099
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Namebenzyl 2-(benzenesulfonylmethyl)prop-2-enoate
SMILESC=C(CS(=O)(=O)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H16O4S/c1-14(13-22(19,20)16-10-6-3-7-11-16)17(18)21-12-15-8-4-2-5-9-15/h2-11H,1,12-13H2
InChIKeyLLGBWETUMLAAAD-UHFFFAOYSA-N
XLogP2.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.76
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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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(benzenesulfonylmethyl)prop-2-enoate?
The IUPAC name of benzyl 2-(benzenesulfonylmethyl)prop-2-enoate (CID 138971099) is benzyl 2-(benzenesulfonylmethyl)prop-2-enoate.
What is the SMILES notation for benzyl 2-(benzenesulfonylmethyl)prop-2-enoate?
The canonical SMILES for benzyl 2-(benzenesulfonylmethyl)prop-2-enoate is C=C(CS(=O)(=O)c1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(benzenesulfonylmethyl)prop-2-enoate?
The InChIKey is LLGBWETUMLAAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4S/c1-14(13-22(19,20)16-10-6-3-7-11-16)17(18)21-12-15-8-4-2-5-9-15/h2-11H,1,12-13H2.
What are the key properties of benzyl 2-(benzenesulfonylmethyl)prop-2-enoate?
benzyl 2-(benzenesulfonylmethyl)prop-2-enoate has a molecular weight of 316.38 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(benzenesulfonylmethyl)prop-2-enoate is sourced from PubChem (CID 138971099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).