ethyl (E)-3-(6-chloro-3-pyridinyl)-2-methylsulfonylprop-2-enoate

C11H12ClNO4S — CID 135039152

IUPACethyl (E)-3-(6-chloro-3-pyridinyl)-2-methylsulfonylprop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccc(Cl)nc1)S(C)(=O)=O
InChIInChI=1S/C11H12ClNO4S/c1-3-17-11(14)9(18(2,15)16)6-8-4-5-10(12)13-7-8/h4-7H,3H2,1-2H3/b9-6+
InChIKeyQKOFEMWTMVOPKO-RMKNXTFCSA-N
MW289.74 g/mol
LogP1.68
Rot. Bonds4

About ethyl (E)-3-(6-chloro-3-pyridinyl)-2-methylsulfonylprop-2-enoate

ethyl (E)-3-(6-chloro-3-pyridinyl)-2-methylsulfonylprop-2-enoate (PubChem CID 135039152) has the molecular formula C11H12ClNO4S and a molecular weight of 289.74 g/mol. Its IUPAC name is ethyl (E)-3-(6-chloro-3-pyridinyl)-2-methylsulfonylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(6-chloro-3-pyridinyl)-2-methylsulfonylprop-2-enoate
PubChem CID135039152
Molecular FormulaC11H12ClNO4S
Molecular Weight289.74 g/mol
Exact Mass289.02
IUPAC Nameethyl (E)-3-(6-chloro-3-pyridinyl)-2-methylsulfonylprop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccc(Cl)nc1)S(C)(=O)=O
InChIInChI=1S/C11H12ClNO4S/c1-3-17-11(14)9(18(2,15)16)6-8-4-5-10(12)13-7-8/h4-7H,3H2,1-2H3/b9-6+
InChIKeyQKOFEMWTMVOPKO-RMKNXTFCSA-N
XLogP1.68
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-methylsulfonyl-3-phenylprop-2-enoate
CID 12604139
ethyl (Z)-2-benzoyl-3-(6-chloro-3-pyridinyl)prop-2-enoate
CID 86602399
ethyl 2-(6-chloro-3-pyridinyl)prop-2-enoate
CID 19082033
ethyl 2-[(6-chloro-3-pyridinyl)sulfonyl-propan-2-ylamino]acetate
CID 61047092
ethyl (3S)-3-amino-3-(6-chloro-3-pyridinyl)propanoate
CID 171218331
diethyl 2-[[(6-chloro-3-pyridinyl)amino]methylidene]propanedioate
CID 619868
ethyl 3-[(6-chloro-3-pyridinyl)sulfonylamino]propanoate
CID 60730690
(Z)-3-(6-chloro-3-pyridinyl)prop-2-enamide
CID 55267916
ethyl (2R)-2-(6-chloro-3-pyridinyl)propanoate
CID 124564561
[(6-chloro-3-pyridinyl)methylidene-methyl-oxo-λ6-sulfanyl]thiourea
CID 91262164
ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate
CID 154114585
tert-butyl 3-(6-chloro-3-pyridinyl)prop-2-enoate
CID 91411013

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(6-chloro-3-pyridinyl)-2-methylsulfonylprop-2-enoate?
The IUPAC name of ethyl (E)-3-(6-chloro-3-pyridinyl)-2-methylsulfonylprop-2-enoate (CID 135039152) is ethyl (E)-3-(6-chloro-3-pyridinyl)-2-methylsulfonylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(6-chloro-3-pyridinyl)-2-methylsulfonylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(6-chloro-3-pyridinyl)-2-methylsulfonylprop-2-enoate is CCOC(=O)/C(=C\c1ccc(Cl)nc1)S(C)(=O)=O.
What is the InChIKey of ethyl (E)-3-(6-chloro-3-pyridinyl)-2-methylsulfonylprop-2-enoate?
The InChIKey is QKOFEMWTMVOPKO-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H12ClNO4S/c1-3-17-11(14)9(18(2,15)16)6-8-4-5-10(12)13-7-8/h4-7H,3H2,1-2H3/b9-6+.
What are the key properties of ethyl (E)-3-(6-chloro-3-pyridinyl)-2-methylsulfonylprop-2-enoate?
ethyl (E)-3-(6-chloro-3-pyridinyl)-2-methylsulfonylprop-2-enoate has a molecular weight of 289.74 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(6-chloro-3-pyridinyl)-2-methylsulfonylprop-2-enoate is sourced from PubChem (CID 135039152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).