(E)-4-(4-methylphenyl)sulfonylbut-2-enoic acid

C11H12O4S — CID 115043674

IUPAC(E)-4-(4-methylphenyl)sulfonylbut-2-enoic acid
SMILESCc1ccc(S(=O)(=O)C/C=C/C(=O)O)cc1
InChIInChI=1S/C11H12O4S/c1-9-4-6-10(7-5-9)16(14,15)8-2-3-11(12)13/h2-7H,8H2,1H3,(H,12,13)/b3-2+
InChIKeyXACAMTQIUFEBET-NSCUHMNNSA-N
MW240.28 g/mol
LogP1.41
Rot. Bonds4

About (E)-4-(4-methylphenyl)sulfonylbut-2-enoic acid

(E)-4-(4-methylphenyl)sulfonylbut-2-enoic acid (PubChem CID 115043674) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is (E)-4-(4-methylphenyl)sulfonylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-methylphenyl)sulfonylbut-2-enoic acid
PubChem CID115043674
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Name(E)-4-(4-methylphenyl)sulfonylbut-2-enoic acid
SMILESCc1ccc(S(=O)(=O)C/C=C/C(=O)O)cc1
InChIInChI=1S/C11H12O4S/c1-9-4-6-10(7-5-9)16(14,15)8-2-3-11(12)13/h2-7H,8H2,1H3,(H,12,13)/b3-2+
InChIKeyXACAMTQIUFEBET-NSCUHMNNSA-N
XLogP1.41
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.41
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

(E)-5-(4-methylphenyl)sulfonylpent-3-en-2-one
CID 134857107
methyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate
CID 10934043
(E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid
CID 115047345
carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene
CID 159550827
2-[2-(4-methylphenyl)sulfonylethylidene]propanedioic acid
CID 122231634
1-(4,4-diiodobut-2-enylsulfonyl)-4-methylbenzene
CID 174329953
1-[(Z)-3-deuterio-3-methylsulfanylprop-2-enyl]sulfonyl-4-methylbenzene
CID 10105846
4-[(E)-4-methoxy-4-oxobut-2-enyl]sulfonylbenzoic acid
CID 22629070
3-(4-methylphenyl)sulfonyl-2-oxopropanal
CID 174250948
1-[(E)-4-chloro-3-methylbut-2-enyl]sulfonyl-4-methylbenzene
CID 12572204
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
1-methyl-4-[(Z)-3-methyl-4-phenylbut-2-enyl]sulfonylbenzene
CID 134900740

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-methylphenyl)sulfonylbut-2-enoic acid?
The IUPAC name of (E)-4-(4-methylphenyl)sulfonylbut-2-enoic acid (CID 115043674) is (E)-4-(4-methylphenyl)sulfonylbut-2-enoic acid.
What is the SMILES notation for (E)-4-(4-methylphenyl)sulfonylbut-2-enoic acid?
The canonical SMILES for (E)-4-(4-methylphenyl)sulfonylbut-2-enoic acid is Cc1ccc(S(=O)(=O)C/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-4-(4-methylphenyl)sulfonylbut-2-enoic acid?
The InChIKey is XACAMTQIUFEBET-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H12O4S/c1-9-4-6-10(7-5-9)16(14,15)8-2-3-11(12)13/h2-7H,8H2,1H3,(H,12,13)/b3-2+.
What are the key properties of (E)-4-(4-methylphenyl)sulfonylbut-2-enoic acid?
(E)-4-(4-methylphenyl)sulfonylbut-2-enoic acid has a molecular weight of 240.28 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-methylphenyl)sulfonylbut-2-enoic acid is sourced from PubChem (CID 115043674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).