2-[2-(4-methylphenyl)sulfonylethylidene]propanedioic acid

C12H12O6S — CID 122231634

IUPAC2-[2-(4-methylphenyl)sulfonylethylidene]propanedioic acid
SMILESCc1ccc(S(=O)(=O)CC=C(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C12H12O6S/c1-8-2-4-9(5-3-8)19(17,18)7-6-10(11(13)14)12(15)16/h2-6H,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyGZFFCTCGFBMASZ-UHFFFAOYSA-N
MW284.29 g/mol
LogP0.86
Rot. Bonds5

About 2-[2-(4-methylphenyl)sulfonylethylidene]propanedioic acid

2-[2-(4-methylphenyl)sulfonylethylidene]propanedioic acid (PubChem CID 122231634) has the molecular formula C12H12O6S and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)sulfonylethylidene]propanedioic acid.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)sulfonylethylidene]propanedioic acid
PubChem CID122231634
Molecular FormulaC12H12O6S
Molecular Weight284.29 g/mol
Exact Mass284.04
IUPAC Name2-[2-(4-methylphenyl)sulfonylethylidene]propanedioic acid
SMILESCc1ccc(S(=O)(=O)CC=C(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C12H12O6S/c1-8-2-4-9(5-3-8)19(17,18)7-6-10(11(13)14)12(15)16/h2-6H,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyGZFFCTCGFBMASZ-UHFFFAOYSA-N
XLogP0.86
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene
CID 159550827
(E)-4-(4-methylphenyl)sulfonylbut-2-enoic acid
CID 115043674
1-[(E)-4-chloro-3-methylbut-2-enyl]sulfonyl-4-methylbenzene
CID 12572204
(E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid
CID 115047345
1-methyl-4-[(Z)-3-methyl-4-phenylbut-2-enyl]sulfonylbenzene
CID 134900740
(E)-5-(4-methylphenyl)sulfonylpent-3-en-2-one
CID 134857107
1-methyl-4-[(E)-3-methylsulfanylpent-2-enyl]sulfonylbenzene
CID 15156181
(E)-4-(benzenesulfonyl)-2-methylbut-2-enoic acid
CID 10399384
1-[(2Z)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonyl-4-methylbenzene
CID 5322192
(Z)-N,N-diethyl-2-fluoro-4-(4-methylphenyl)sulfonylbut-2-en-1-amine
CID 102177219
methyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate
CID 10934043
2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoic acid;bis(prop-1-ene)
CID 144994130

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)sulfonylethylidene]propanedioic acid?
The IUPAC name of 2-[2-(4-methylphenyl)sulfonylethylidene]propanedioic acid (CID 122231634) is 2-[2-(4-methylphenyl)sulfonylethylidene]propanedioic acid.
What is the SMILES notation for 2-[2-(4-methylphenyl)sulfonylethylidene]propanedioic acid?
The canonical SMILES for 2-[2-(4-methylphenyl)sulfonylethylidene]propanedioic acid is Cc1ccc(S(=O)(=O)CC=C(C(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)sulfonylethylidene]propanedioic acid?
The InChIKey is GZFFCTCGFBMASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6S/c1-8-2-4-9(5-3-8)19(17,18)7-6-10(11(13)14)12(15)16/h2-6H,7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-(4-methylphenyl)sulfonylethylidene]propanedioic acid?
2-[2-(4-methylphenyl)sulfonylethylidene]propanedioic acid has a molecular weight of 284.29 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)sulfonylethylidene]propanedioic acid is sourced from PubChem (CID 122231634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).