1-prop-2-enoxybuta-2,3-dien-2-ylsulfonylbenzene

C13H14O3S — CID 15758903

IUPAC1-prop-2-enoxybuta-2,3-dien-2-ylsulfonylbenzene
SMILESC=C=C(COCC=C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H14O3S/c1-3-10-16-11-12(4-2)17(14,15)13-8-6-5-7-9-13/h3,5-9H,1-2,10-11H2
InChIKeyXBMZKNJBERURQQ-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.33
Rot. Bonds6

About 1-prop-2-enoxybuta-2,3-dien-2-ylsulfonylbenzene

1-prop-2-enoxybuta-2,3-dien-2-ylsulfonylbenzene (PubChem CID 15758903) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is 1-prop-2-enoxybuta-2,3-dien-2-ylsulfonylbenzene.

Molecular Properties

Compound Name1-prop-2-enoxybuta-2,3-dien-2-ylsulfonylbenzene
PubChem CID15758903
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Name1-prop-2-enoxybuta-2,3-dien-2-ylsulfonylbenzene
SMILESC=C=C(COCC=C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H14O3S/c1-3-10-16-11-12(4-2)17(14,15)13-8-6-5-7-9-13/h3,5-9H,1-2,10-11H2
InChIKeyXBMZKNJBERURQQ-UHFFFAOYSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-but-2-ynoxybuta-2,3-dien-2-ylsulfonylbenzene
CID 16724428
7-iodohepta-1,2-dien-3-ylsulfonylbenzene
CID 15751078
N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11003970
buta-2,3-dien-2-ylsulfonylbenzene
CID 11830311
methyl (2E)-8-(benzenesulfonyl)deca-2,8,9-trienoate
CID 102318627
cerium;prop-2-enyl benzenesulfonate
CID 174496226
dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 10767849
2-(benzenesulfonyl)prop-2-enoxybenzene
CID 138971446
1,1'-biphenyl;bis(dihydroxy(oxo)phosphanium);3-prop-2-enoxyprop-1-ene
CID 173226505
sodium;benzenesulfonate;3-prop-2-enoxypropane-1,2-diol
CID 87917141
N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 102175793
2-aminoethanol;azane;prop-2-enyl benzenesulfonate
CID 174507980

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enoxybuta-2,3-dien-2-ylsulfonylbenzene?
The IUPAC name of 1-prop-2-enoxybuta-2,3-dien-2-ylsulfonylbenzene (CID 15758903) is 1-prop-2-enoxybuta-2,3-dien-2-ylsulfonylbenzene.
What is the SMILES notation for 1-prop-2-enoxybuta-2,3-dien-2-ylsulfonylbenzene?
The canonical SMILES for 1-prop-2-enoxybuta-2,3-dien-2-ylsulfonylbenzene is C=C=C(COCC=C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-prop-2-enoxybuta-2,3-dien-2-ylsulfonylbenzene?
The InChIKey is XBMZKNJBERURQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-3-10-16-11-12(4-2)17(14,15)13-8-6-5-7-9-13/h3,5-9H,1-2,10-11H2.
What are the key properties of 1-prop-2-enoxybuta-2,3-dien-2-ylsulfonylbenzene?
1-prop-2-enoxybuta-2,3-dien-2-ylsulfonylbenzene has a molecular weight of 250.32 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enoxybuta-2,3-dien-2-ylsulfonylbenzene is sourced from PubChem (CID 15758903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).