(1E)-1-(2-methylphenyl)buta-1,3-diene-1-sulfonic acid

C11H12O3S — CID 154979456

IUPAC(1E)-1-(2-methylphenyl)buta-1,3-diene-1-sulfonic acid
SMILESC=C/C=C(\c1ccccc1C)S(=O)(=O)O
InChIInChI=1S/C11H12O3S/c1-3-6-11(15(12,13)14)10-8-5-4-7-9(10)2/h3-8H,1H2,2H3,(H,12,13,14)/b11-6+
InChIKeyFWTDLDVSPWXTFC-IZZDOVSWSA-N
MW224.28 g/mol
LogP2.41
Rot. Bonds3

About (1E)-1-(2-methylphenyl)buta-1,3-diene-1-sulfonic acid

(1E)-1-(2-methylphenyl)buta-1,3-diene-1-sulfonic acid (PubChem CID 154979456) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is (1E)-1-(2-methylphenyl)buta-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name(1E)-1-(2-methylphenyl)buta-1,3-diene-1-sulfonic acid
PubChem CID154979456
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name(1E)-1-(2-methylphenyl)buta-1,3-diene-1-sulfonic acid
SMILESC=C/C=C(\c1ccccc1C)S(=O)(=O)O
InChIInChI=1S/C11H12O3S/c1-3-6-11(15(12,13)14)10-8-5-4-7-9(10)2/h3-8H,1H2,2H3,(H,12,13,14)/b11-6+
InChIKeyFWTDLDVSPWXTFC-IZZDOVSWSA-N
XLogP2.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-2-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]benzene
CID 144990301
2-methylidene-1-(2-methylphenyl)but-3-en-1-one
CID 163236678
sulfuric acid;bis(1,2-xylene)
CID 174805286
4-methylbenzenesulfonic acid;2-methylbenzoic acid
CID 175869263
ethane;1-(2-methylphenyl)ethanone;prop-1-ene
CID 171517790
2-methylbenzenesulfonic acid;prop-1-ene
CID 174326125
prop-2-enoic acid;bis(1,2-xylene)
CID 175543794
bis(2-methylbenzoic acid);hydrate
CID 69398343
iron;2-methylbenzoic acid
CID 174483135
ethane;2-methylbenzenesulfonic acid;prop-1-ene
CID 144520468
1-[(3Z,5E)-5-ethenyl-2-methylocta-1,3,5,7-tetraen-4-yl]-2-methylbenzene
CID 143924136
2-methylbenzenesulfonic acid;styrene;sulfane
CID 174831179

Frequently Asked Questions

What is the IUPAC name of (1E)-1-(2-methylphenyl)buta-1,3-diene-1-sulfonic acid?
The IUPAC name of (1E)-1-(2-methylphenyl)buta-1,3-diene-1-sulfonic acid (CID 154979456) is (1E)-1-(2-methylphenyl)buta-1,3-diene-1-sulfonic acid.
What is the SMILES notation for (1E)-1-(2-methylphenyl)buta-1,3-diene-1-sulfonic acid?
The canonical SMILES for (1E)-1-(2-methylphenyl)buta-1,3-diene-1-sulfonic acid is C=C/C=C(\c1ccccc1C)S(=O)(=O)O.
What is the InChIKey of (1E)-1-(2-methylphenyl)buta-1,3-diene-1-sulfonic acid?
The InChIKey is FWTDLDVSPWXTFC-IZZDOVSWSA-N. The full InChI is InChI=1S/C11H12O3S/c1-3-6-11(15(12,13)14)10-8-5-4-7-9(10)2/h3-8H,1H2,2H3,(H,12,13,14)/b11-6+.
What are the key properties of (1E)-1-(2-methylphenyl)buta-1,3-diene-1-sulfonic acid?
(1E)-1-(2-methylphenyl)buta-1,3-diene-1-sulfonic acid has a molecular weight of 224.28 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(2-methylphenyl)buta-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 154979456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).