methyl (E)-3-[(4-chlorophenyl)methylsulfonyl]prop-2-enoate

C11H11ClO4S — CID 106435818

IUPACmethyl (E)-3-[(4-chlorophenyl)methylsulfonyl]prop-2-enoate
SMILESCOC(=O)/C=C/S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO4S/c1-16-11(13)6-7-17(14,15)8-9-2-4-10(12)5-3-9/h2-7H,8H2,1H3/b7-6+
InChIKeyYWQJBNRISKEVSI-VOTSOKGWSA-N
MW274.73 g/mol
LogP1.94
Rot. Bonds4

About methyl (E)-3-[(4-chlorophenyl)methylsulfonyl]prop-2-enoate

methyl (E)-3-[(4-chlorophenyl)methylsulfonyl]prop-2-enoate (PubChem CID 106435818) has the molecular formula C11H11ClO4S and a molecular weight of 274.73 g/mol. Its IUPAC name is methyl (E)-3-[(4-chlorophenyl)methylsulfonyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(4-chlorophenyl)methylsulfonyl]prop-2-enoate
PubChem CID106435818
Molecular FormulaC11H11ClO4S
Molecular Weight274.73 g/mol
Exact Mass274.01
IUPAC Namemethyl (E)-3-[(4-chlorophenyl)methylsulfonyl]prop-2-enoate
SMILESCOC(=O)/C=C/S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO4S/c1-16-11(13)6-7-17(14,15)8-9-2-4-10(12)5-3-9/h2-7H,8H2,1H3/b7-6+
InChIKeyYWQJBNRISKEVSI-VOTSOKGWSA-N
XLogP1.94
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.73
LogP ≤ 51.94
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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Related Compounds

methyl 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoate
CID 89368182
methyl 3-amino-2-[(4-chlorophenyl)methylsulfonyl]propanoate
CID 114242224
(E)-1-(4-chlorophenyl)-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]prop-2-en-1-one
CID 126519354
methyl 3-[(4-chlorophenyl)methylsulfonyl]-2,2-dimethylpropanoate
CID 114790044
(4-chlorophenyl)methanesulfonic acid
CID 13354140
methyl 4-[(4-chlorophenyl)sulfamoylmethyl]benzoate
CID 92683512
1-[2-[(4-chlorophenyl)methylsulfonyl]ethenyl]-2,3,4-trifluorobenzene
CID 85434227
methyl 2-[1-[(4-chlorophenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776727
2-[(4-chlorophenyl)methylsulfonyl]-N-(2-methoxyethyl)acetamide
CID 17225063
3-[2-[(4-chlorophenyl)methylsulfonyl]ethenyl]furan
CID 85054674
bis[(4-chlorophenyl)methyl] but-2-enedioate
CID 54391638
4-O-[[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]phenyl]methyl] 1-O-methyl (Z)-but-2-enedioate
CID 102439489

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(4-chlorophenyl)methylsulfonyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(4-chlorophenyl)methylsulfonyl]prop-2-enoate (CID 106435818) is methyl (E)-3-[(4-chlorophenyl)methylsulfonyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(4-chlorophenyl)methylsulfonyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(4-chlorophenyl)methylsulfonyl]prop-2-enoate is COC(=O)/C=C/S(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of methyl (E)-3-[(4-chlorophenyl)methylsulfonyl]prop-2-enoate?
The InChIKey is YWQJBNRISKEVSI-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H11ClO4S/c1-16-11(13)6-7-17(14,15)8-9-2-4-10(12)5-3-9/h2-7H,8H2,1H3/b7-6+.
What are the key properties of methyl (E)-3-[(4-chlorophenyl)methylsulfonyl]prop-2-enoate?
methyl (E)-3-[(4-chlorophenyl)methylsulfonyl]prop-2-enoate has a molecular weight of 274.73 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(4-chlorophenyl)methylsulfonyl]prop-2-enoate is sourced from PubChem (CID 106435818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).