methyl (E)-3-(benzenesulfonyl)prop-2-enoate

C10H10O4S — CID 5371447

IUPACmethyl (E)-3-(benzenesulfonyl)prop-2-enoate
SMILESCOC(=O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H10O4S/c1-14-10(11)7-8-15(12,13)9-5-3-2-4-6-9/h2-8H,1H3/b8-7+
InChIKeyXWOASDHTCGBACV-BQYQJAHWSA-N
MW226.25 g/mol
LogP1.15
Rot. Bonds3

About methyl (E)-3-(benzenesulfonyl)prop-2-enoate

methyl (E)-3-(benzenesulfonyl)prop-2-enoate (PubChem CID 5371447) has the molecular formula C10H10O4S and a molecular weight of 226.25 g/mol. Its IUPAC name is methyl (E)-3-(benzenesulfonyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(benzenesulfonyl)prop-2-enoate
PubChem CID5371447
Molecular FormulaC10H10O4S
Molecular Weight226.25 g/mol
Exact Mass226.03
IUPAC Namemethyl (E)-3-(benzenesulfonyl)prop-2-enoate
SMILESCOC(=O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H10O4S/c1-14-10(11)7-8-15(12,13)9-5-3-2-4-6-9/h2-8H,1H3/b8-7+
InChIKeyXWOASDHTCGBACV-BQYQJAHWSA-N
XLogP1.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.15
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 methyl (E)-3-(benzenesulfonyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(benzenesulfonyl)prop-2-enoate (CID 5371447) is methyl (E)-3-(benzenesulfonyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(benzenesulfonyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(benzenesulfonyl)prop-2-enoate is COC(=O)/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (E)-3-(benzenesulfonyl)prop-2-enoate?
The InChIKey is XWOASDHTCGBACV-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H10O4S/c1-14-10(11)7-8-15(12,13)9-5-3-2-4-6-9/h2-8H,1H3/b8-7+.
What are the key properties of methyl (E)-3-(benzenesulfonyl)prop-2-enoate?
methyl (E)-3-(benzenesulfonyl)prop-2-enoate has a molecular weight of 226.25 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(benzenesulfonyl)prop-2-enoate is sourced from PubChem (CID 5371447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).