2-(benzylsulfonylmethyl)prop-2-enoic acid

C11H12O4S — CID 141473330

IUPAC2-(benzylsulfonylmethyl)prop-2-enoic acid
SMILESC=C(CS(=O)(=O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H12O4S/c1-9(11(12)13)7-16(14,15)8-10-5-3-2-4-6-10/h2-6H,1,7-8H2,(H,12,13)
InChIKeyJJJGIZUJAMVNEB-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.24
Rot. Bonds5

About 2-(benzylsulfonylmethyl)prop-2-enoic acid

2-(benzylsulfonylmethyl)prop-2-enoic acid (PubChem CID 141473330) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is 2-(benzylsulfonylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(benzylsulfonylmethyl)prop-2-enoic acid
PubChem CID141473330
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Name2-(benzylsulfonylmethyl)prop-2-enoic acid
SMILESC=C(CS(=O)(=O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H12O4S/c1-9(11(12)13)7-16(14,15)8-10-5-3-2-4-6-10/h2-6H,1,7-8H2,(H,12,13)
InChIKeyJJJGIZUJAMVNEB-UHFFFAOYSA-N
XLogP1.24
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(benzenesulfonylmethyl)prop-2-enoic acid
CID 14296318
2-methylprop-2-enoic acid;phenylmethanesulfonic acid
CID 160804699
4-(benzylsulfonylmethyl)benzoic acid
CID 43444416
sodium;2-benzylprop-2-enoic acid;hydride
CID 174441336
2-benzylsulfonyl-1-(1,3-dihydroisoindol-2-yl)ethanone
CID 166512161
2-benzylsulfonyl-1-cyclohexylethanone
CID 104756083
2-benzylsulfonyl-N-propylacetamide
CID 47155800
2-(benzylsilylmethyl)prop-2-enoic acid
CID 173190867
2-benzylsulfonyl-N-(2-chlorophenyl)acetamide
CID 4306506
3-benzylsulfonylpropanamide;hydrochloride
CID 142652348
2-amino-3-benzylsulfonylpropanoic acid
CID 4142691
2-[(4-aminophenyl)methylsulfonyl]-N-benzylacetamide
CID 94804309

Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfonylmethyl)prop-2-enoic acid?
The IUPAC name of 2-(benzylsulfonylmethyl)prop-2-enoic acid (CID 141473330) is 2-(benzylsulfonylmethyl)prop-2-enoic acid.
What is the SMILES notation for 2-(benzylsulfonylmethyl)prop-2-enoic acid?
The canonical SMILES for 2-(benzylsulfonylmethyl)prop-2-enoic acid is C=C(CS(=O)(=O)Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(benzylsulfonylmethyl)prop-2-enoic acid?
The InChIKey is JJJGIZUJAMVNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S/c1-9(11(12)13)7-16(14,15)8-10-5-3-2-4-6-10/h2-6H,1,7-8H2,(H,12,13).
What are the key properties of 2-(benzylsulfonylmethyl)prop-2-enoic acid?
2-(benzylsulfonylmethyl)prop-2-enoic acid has a molecular weight of 240.28 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfonylmethyl)prop-2-enoic acid is sourced from PubChem (CID 141473330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).