1-but-2-ynoxybuta-2,3-dien-2-ylsulfonylbenzene

C14H14O3S — CID 16724428

IUPAC1-but-2-ynoxybuta-2,3-dien-2-ylsulfonylbenzene
SMILESC=C=C(COCC#CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H14O3S/c1-3-5-11-17-12-13(4-2)18(15,16)14-9-7-6-8-10-14/h6-10H,2,11-12H2,1H3
InChIKeyWOCJAKGTHKNXOA-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.17
Rot. Bonds5

About 1-but-2-ynoxybuta-2,3-dien-2-ylsulfonylbenzene

1-but-2-ynoxybuta-2,3-dien-2-ylsulfonylbenzene (PubChem CID 16724428) has the molecular formula C14H14O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is 1-but-2-ynoxybuta-2,3-dien-2-ylsulfonylbenzene.

Molecular Properties

Compound Name1-but-2-ynoxybuta-2,3-dien-2-ylsulfonylbenzene
PubChem CID16724428
Molecular FormulaC14H14O3S
Molecular Weight262.33 g/mol
Exact Mass262.07
IUPAC Name1-but-2-ynoxybuta-2,3-dien-2-ylsulfonylbenzene
SMILESC=C=C(COCC#CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H14O3S/c1-3-5-11-17-12-13(4-2)18(15,16)14-9-7-6-8-10-14/h6-10H,2,11-12H2,1H3
InChIKeyWOCJAKGTHKNXOA-UHFFFAOYSA-N
XLogP2.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-prop-2-enoxybuta-2,3-dien-2-ylsulfonylbenzene
CID 15758903
but-2-ynyl benzenesulfonate
CID 18915655
but-2-ynyl benzenesulfonate
CID 158855722
7-iodohepta-1,2-dien-3-ylsulfonylbenzene
CID 15751078
buta-2,3-dien-2-ylsulfonylbenzene
CID 11830311
dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 10767849
methyl (2E)-8-(benzenesulfonyl)deca-2,8,9-trienoate
CID 102318627
2-(benzenesulfonyl)prop-2-enoxybenzene
CID 138971446
N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 102175793
N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11003970
[(E)-3-but-2-ynoxy-1-phenylselanylprop-1-en-2-yl]selanylbenzene
CID 10342066
2-(benzenesulfonyl)prop-2-enyl acetate
CID 91999686

Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynoxybuta-2,3-dien-2-ylsulfonylbenzene?
The IUPAC name of 1-but-2-ynoxybuta-2,3-dien-2-ylsulfonylbenzene (CID 16724428) is 1-but-2-ynoxybuta-2,3-dien-2-ylsulfonylbenzene.
What is the SMILES notation for 1-but-2-ynoxybuta-2,3-dien-2-ylsulfonylbenzene?
The canonical SMILES for 1-but-2-ynoxybuta-2,3-dien-2-ylsulfonylbenzene is C=C=C(COCC#CC)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-but-2-ynoxybuta-2,3-dien-2-ylsulfonylbenzene?
The InChIKey is WOCJAKGTHKNXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3S/c1-3-5-11-17-12-13(4-2)18(15,16)14-9-7-6-8-10-14/h6-10H,2,11-12H2,1H3.
What are the key properties of 1-but-2-ynoxybuta-2,3-dien-2-ylsulfonylbenzene?
1-but-2-ynoxybuta-2,3-dien-2-ylsulfonylbenzene has a molecular weight of 262.33 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynoxybuta-2,3-dien-2-ylsulfonylbenzene is sourced from PubChem (CID 16724428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).