[2-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl] methanesulfonate

C12H15NO4S — CID 117062818

IUPAC[2-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl] methanesulfonate
SMILESCN(C)/C=C/C(=O)c1ccccc1OS(C)(=O)=O
InChIInChI=1S/C12H15NO4S/c1-13(2)9-8-11(14)10-6-4-5-7-12(10)17-18(3,15)16/h4-9H,1-3H3/b9-8+
InChIKeyLRFDTQAYXNCZQD-CMDGGOBGSA-N
MW269.32 g/mol
LogP1.28
Rot. Bonds5

About [2-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl] methanesulfonate

[2-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl] methanesulfonate (PubChem CID 117062818) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is [2-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl] methanesulfonate
PubChem CID117062818
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name[2-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl] methanesulfonate
SMILESCN(C)/C=C/C(=O)c1ccccc1OS(C)(=O)=O
InChIInChI=1S/C12H15NO4S/c1-13(2)9-8-11(14)10-6-4-5-7-12(10)17-18(3,15)16/h4-9H,1-3H3/b9-8+
InChIKeyLRFDTQAYXNCZQD-CMDGGOBGSA-N
XLogP1.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl] methanesulfonate?
The IUPAC name of [2-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl] methanesulfonate (CID 117062818) is [2-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl] methanesulfonate.
What is the SMILES notation for [2-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl] methanesulfonate?
The canonical SMILES for [2-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl] methanesulfonate is CN(C)/C=C/C(=O)c1ccccc1OS(C)(=O)=O.
What is the InChIKey of [2-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl] methanesulfonate?
The InChIKey is LRFDTQAYXNCZQD-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-13(2)9-8-11(14)10-6-4-5-7-12(10)17-18(3,15)16/h4-9H,1-3H3/b9-8+.
What are the key properties of [2-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl] methanesulfonate?
[2-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl] methanesulfonate has a molecular weight of 269.32 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl] methanesulfonate is sourced from PubChem (CID 117062818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).