4-buta-1,3-dien-2-ylbenzenesulfonic acid

C10H10O3S — CID 21365264

IUPAC4-buta-1,3-dien-2-ylbenzenesulfonic acid
SMILESC=CC(=C)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H10O3S/c1-3-8(2)9-4-6-10(7-5-9)14(11,12)13/h3-7H,1-2H2,(H,11,12,13)
InChIKeyYHQBPSONZPYWHZ-UHFFFAOYSA-N
MW210.25 g/mol
LogP2.13
Rot. Bonds3

About 4-buta-1,3-dien-2-ylbenzenesulfonic acid

4-buta-1,3-dien-2-ylbenzenesulfonic acid (PubChem CID 21365264) has the molecular formula C10H10O3S and a molecular weight of 210.25 g/mol. Its IUPAC name is 4-buta-1,3-dien-2-ylbenzenesulfonic acid.

Molecular Properties

Compound Name4-buta-1,3-dien-2-ylbenzenesulfonic acid
PubChem CID21365264
Molecular FormulaC10H10O3S
Molecular Weight210.25 g/mol
Exact Mass210.04
IUPAC Name4-buta-1,3-dien-2-ylbenzenesulfonic acid
SMILESC=CC(=C)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H10O3S/c1-3-8(2)9-4-6-10(7-5-9)14(11,12)13/h3-7H,1-2H2,(H,11,12,13)
InChIKeyYHQBPSONZPYWHZ-UHFFFAOYSA-N
XLogP2.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 52.13
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

4-(4-phenylhexa-1,3,5-trien-3-yl)benzenesulfonic acid
CID 141082862
CID 88815363
CID 88815363
4-buta-1,3-dien-2-ylphenol
CID 88757027
4-[1,2-bis(sulfanyl)-2-(4-sulfophenyl)ethenyl]benzenesulfonic acid
CID 161144062
4-ethenylbenzenesulfonic acid;methanol
CID 172742090
5-buta-1,3-dien-2-yl-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 158184772
4-prop-2-enylbenzenesulfonic acid
CID 19098643
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
sodium (4-sulfobenzoyl)azanide
CID 140977199
benzenesulfonic acid;ethenamine
CID 175283513
sodium 4-(4-sulfophenyl)benzenesulfonic acid
CID 3084525
4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride
CID 88734804

Frequently Asked Questions

What is the IUPAC name of 4-buta-1,3-dien-2-ylbenzenesulfonic acid?
The IUPAC name of 4-buta-1,3-dien-2-ylbenzenesulfonic acid (CID 21365264) is 4-buta-1,3-dien-2-ylbenzenesulfonic acid.
What is the SMILES notation for 4-buta-1,3-dien-2-ylbenzenesulfonic acid?
The canonical SMILES for 4-buta-1,3-dien-2-ylbenzenesulfonic acid is C=CC(=C)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-buta-1,3-dien-2-ylbenzenesulfonic acid?
The InChIKey is YHQBPSONZPYWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3S/c1-3-8(2)9-4-6-10(7-5-9)14(11,12)13/h3-7H,1-2H2,(H,11,12,13).
What are the key properties of 4-buta-1,3-dien-2-ylbenzenesulfonic acid?
4-buta-1,3-dien-2-ylbenzenesulfonic acid has a molecular weight of 210.25 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-buta-1,3-dien-2-ylbenzenesulfonic acid is sourced from PubChem (CID 21365264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).