2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoic acid;bis(prop-1-ene)

C17H24O4S — CID 144994130

IUPAC2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoic acid;bis(prop-1-ene)
SMILESC=C(CS(=O)(=O)c1ccc(C)cc1)C(=O)O.C=CC.C=CC
InChIInChI=1S/C11H12O4S.2C3H6/c1-8-3-5-10(6-4-8)16(14,15)7-9(2)11(12)13;2*1-3-2/h3-6H,2,7H2,1H3,(H,12,13);2*3H,1H2,2H3
InChIKeyLGOWIXTYVAGSKQ-UHFFFAOYSA-N
MW324.44 g/mol
LogP3.79
Rot. Bonds4

About 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoic acid;bis(prop-1-ene)

2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoic acid;bis(prop-1-ene) (PubChem CID 144994130) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoic acid;bis(prop-1-ene).

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoic acid;bis(prop-1-ene)
PubChem CID144994130
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Name2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoic acid;bis(prop-1-ene)
SMILESC=C(CS(=O)(=O)c1ccc(C)cc1)C(=O)O.C=CC.C=CC
InChIInChI=1S/C11H12O4S.2C3H6/c1-8-3-5-10(6-4-8)16(14,15)7-9(2)11(12)13;2*1-3-2/h3-6H,2,7H2,1H3,(H,12,13);2*3H,1H2,2H3
InChIKeyLGOWIXTYVAGSKQ-UHFFFAOYSA-N
XLogP3.79
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoic acid;bis(prop-1-ene) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(benzenesulfonylmethyl)prop-2-enoic acid
CID 14296318
2-[(4-methoxyphenyl)sulfonylmethyl]prop-2-enoic acid
CID 18459278
1-(4-methylphenyl)sulfonylhex-5-en-2-one
CID 71446085
carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene
CID 159550827
2-[2-[2-[2-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyloxy]ethoxy]ethoxy]ethoxy]ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
CID 118650308
3-(4-methylphenyl)sulfonyl-2-oxopropanal
CID 174250948
2-(4-methylphenyl)sulfonylacetyl bromide
CID 71420756
3-(4-methylphenyl)sulfonylprop-1-en-2-yl acetate
CID 12592297
1-[2-(benzenesulfonyl)prop-2-enylsulfonyl]-4-methylbenzene
CID 40578886
2-phenoxyethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
CID 134503885
2-[2-(4-methylphenyl)sulfonylethylidene]propanedioic acid
CID 122231634
1-(4-methylphenyl)sulfonylpropan-2-ylidenehydrazine
CID 71437493

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoic acid;bis(prop-1-ene)?
The IUPAC name of 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoic acid;bis(prop-1-ene) (CID 144994130) is 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoic acid;bis(prop-1-ene).
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoic acid;bis(prop-1-ene)?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoic acid;bis(prop-1-ene) is C=C(CS(=O)(=O)c1ccc(C)cc1)C(=O)O.C=CC.C=CC.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoic acid;bis(prop-1-ene)?
The InChIKey is LGOWIXTYVAGSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S.2C3H6/c1-8-3-5-10(6-4-8)16(14,15)7-9(2)11(12)13;2*1-3-2/h3-6H,2,7H2,1H3,(H,12,13);2*3H,1H2,2H3.
What are the key properties of 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoic acid;bis(prop-1-ene)?
2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoic acid;bis(prop-1-ene) has a molecular weight of 324.44 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoic acid;bis(prop-1-ene) is sourced from PubChem (CID 144994130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).