ethyl (E)-3-methylsulfonylprop-2-enoate

C6H10O4S — CID 89254910

IUPACethyl (E)-3-methylsulfonylprop-2-enoate
SMILESCCOC(=O)/C=C/S(C)(=O)=O
InChIInChI=1S/C6H10O4S/c1-3-10-6(7)4-5-11(2,8)9/h4-5H,3H2,1-2H3/b5-4+
InChIKeyCGFRQRSEFGAYPC-SNAWJCMRSA-N
MW178.21 g/mol
LogP0.11
Rot. Bonds3

About ethyl (E)-3-methylsulfonylprop-2-enoate

ethyl (E)-3-methylsulfonylprop-2-enoate (PubChem CID 89254910) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol. Its IUPAC name is ethyl (E)-3-methylsulfonylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-methylsulfonylprop-2-enoate
PubChem CID89254910
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Nameethyl (E)-3-methylsulfonylprop-2-enoate
SMILESCCOC(=O)/C=C/S(C)(=O)=O
InChIInChI=1S/C6H10O4S/c1-3-10-6(7)4-5-11(2,8)9/h4-5H,3H2,1-2H3/b5-4+
InChIKeyCGFRQRSEFGAYPC-SNAWJCMRSA-N
XLogP0.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 50.11
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 ethyl (E)-3-methylsulfonylprop-2-enoate?
The IUPAC name of ethyl (E)-3-methylsulfonylprop-2-enoate (CID 89254910) is ethyl (E)-3-methylsulfonylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-methylsulfonylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-methylsulfonylprop-2-enoate is CCOC(=O)/C=C/S(C)(=O)=O.
What is the InChIKey of ethyl (E)-3-methylsulfonylprop-2-enoate?
The InChIKey is CGFRQRSEFGAYPC-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H10O4S/c1-3-10-6(7)4-5-11(2,8)9/h4-5H,3H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-3-methylsulfonylprop-2-enoate?
ethyl (E)-3-methylsulfonylprop-2-enoate has a molecular weight of 178.21 g/mol, XLogP of 0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-methylsulfonylprop-2-enoate is sourced from PubChem (CID 89254910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).